Nucleus-Independent Chemical Shifts (NICS) as an Aromaticity Criterion
Chen, Zhongfang, Wannere, Chaitanya S., Corminboeuf, Clémence, Puchta, Ralph, Schleyer, Paul von Ragué·2005·Chemical Reviews
Cites (515)
Items 201–400 of 512
- On the Resonance Energy in New All-Metal Aromatic MoleculesAlexander I. Boldyrev, Aleksey E. Kuznetsov · 2002 · Inorganic Chemistry
- Theoretical Evidence of Aromaticity in X3 − (X = B, Al, Ga) SpeciesAleksey E. Kuznetsov, Alexander I. Boldyrev · 2002 · Structural Chemistry
- Structure of lithium isodicyclopentadienide and lithium cyclopentadienide in tetrahydrofuran solution. A combined NMR, IGLO, and MNDO studyLeo A. Paquette, WALTER H. BAUER, Mark R. Sivik, Michæl Bühl, Martin Feigel, Paul von Ragué Schleyer · 1990 · Journal of the American Chemical Society
- Al62- − Fusion of Two Aromatic Al3- Units. A Combined Photoelectron Spectroscopy and ab Initio Study of M+[Al62-] (M = Li, Na, K, Cu, and Au)Aleksey E. Kuznetsov, Alexander I. Boldyrev, Hua‐Jin Zhai, Xi Li, Lai‐Sheng Wang · 2002 · Journal of the American Chemical Society
- Ground States of Conjugated Molecules. III. Classical Polyenes1Michael J. S. Dewar, Gerald Jay Gleicher · 1965 · Journal of the American Chemical Society
- How Do Ring Currents Affect1H NMR Chemical Shifts?Chaitanya S. Wannere, Paul von Ragué Schleyer · 2003 · Organic Letters
- A comparative study of the aromatic character of furan, thiophen, selenophen, and tellurophenFrancesco Fringuelli, Gianlorenzo Marino, Aldo Taticchi, Giuliano Grandolini · 1974 · Journal of the Chemical Society Perkin Transactions 2
- Do All-Metal Antiaromatic Clusters Exist?Zhongfang Chen, Clémence Corminbœuf, Thomas Heine, Jon Bohmann, Paul von Ragué Schleyer · 2003 · Journal of the American Chemical Society
- Synthesis and Structure of the Highly Chlorinated [60]Fullerene C60Cl30 with a Drum‐Shaped Carbon CagePavel Anatol'evich Troshin, Rimma N. Lyubovskaya, Ilya N. Ioffe, Natalia B. Shustova, Erhard Kemnitz, Sergey Igorevich Troyanov · 2004 · Angewandte Chemie International Edition
- Electron Distribution in Molecules. III. The Proton Magnetic Spectra of Simple Organic Groups1L. H. Meyer, Apollo Saika, Herbert S. Gutowsky · 1953 · Journal of the American Chemical Society
- When does electronic delocalization become a driving force of molecular shape and stability? 1. The aromatic sextetSason S. Shaik, Philippe Charles Hiberty · 1985 · Journal of the American Chemical Society
- Control of Kinetics and Thermodynamics of [1,5]-Shifts by Aromaticity: A View through the Prism of Marcus TheoryIgor V. Alabugin, Mariappan Manoharan, Boris Breiner, Frederick Dunbar Lewis · 2003 · Journal of the American Chemical Society
- Synthesis and Characterization of a Cyclobutadiene Dianion Dilithium Salt: Evidence for AromaticityAkira Sekiguchi, Tsukasa Matsuo, Hidetoshi Watanabe · 2000 · Journal of the American Chemical Society
- An Insight into the Local Aromaticities of Polycyclic Aromatic Hydrocarbons and FullerenesJordi Poater, Xavier Fradera, Miquel Duran, Miquel Solà · 2003 · Chemistry - A European Journal
- Theoretical Bond Energies: A Critical EvaluationKai Steffen Exner, Paul von Ragué Schleyer · 2001 · The Journal of Physical Chemistry A
- The mechanism of ground-state-forbidden photochemical pericyclic reactions: evidence for real conical intersectionsFernando Bernardi, Sushovan De, Massimo Olivucci, Michael A. Robb · 1990 · Journal of the American Chemical Society
- Hueckel molecular orbital .pi.-resonance energies. Heterocycles containing divalent sulfurB. Andes. Hess, L. J. Schaad · 1973 · Journal of the American Chemical Society
- Nonbenzenoid Aromatics1971 · Organic chemistry
- Aromatic Character of the Benzene Ring Present in Various Topological Environments in Benzenoid Hydrocarbons. Nonequivalence of Indices of AromaticityTadeusz M. Krygowski, Arkadiusz Ciesielski, C. W. BIRD, András Kotschy · 1995 · Journal of Chemical Information and Computer Sciences
- On the Stability of Large [4n]AnnulenesChaitanya S. Wannere, Damian Moran, Norman L. Allinger, B. Andes Hess, L. J. Schaad, Paul von Ragué Schleyer · 2003 · Organic Letters
- Double Aromaticity in the 3,5-Dehydrophenyl Cation and in Cyclo[6]carbonPaul von Ragué Schleyer, Haijun Jiao, Mikhail N. Glukhovtsev, Jayaraman Chandrasekhar, Elfi Kraka · 1994 · Journal of the American Chemical Society
- Ground States of Conjugated Molecules. VII. Compounds Containing Nitrogen and OxygenMichael J. S. Dewar, Gerald Jay Gleicher · 1966 · The Journal of Chemical Physics
- The Cope Rearrangement Transition Structure Is Not Diradicaloid, but Is It Aromatic?Haijun Jiao, Paul von Ragué Schleyer · 1995 · Angewandte Chemie International Edition in English
- The Silabenzenes: Structure, Properties, and AromaticityKim K. Baldridge, Olivier Uzan, Jan M. L. Martin · 2000 · Organometallics
- Hueckel molecular orbital .pi.-resonance energies. Question of the .sigma. structureL. J. Schaad, B. Andes Hess · 1972 · Journal of the American Chemical Society
- Hydrometal Analogues of Aromatic Hydrocarbons: A New Class of Cyclic Hydrocoppers(I)Athanassios C. Tsipis, Constantinos A. Tsipis · 2003 · Journal of the American Chemical Society
- Substituent Effects on Rates and Stereoselectivities of Conrotatory Electrocyclic Reactions of Cyclobutenes. A Theoretical StudySatomi Niwayama, E. Adam Kallel, David C. Spellmeyer, Chimin Sheu, Kendall N. Houk · 1996 · The Journal of Organic Chemistry
- Quantum Variational Calculations for a Range of C H2 ConfigurationsJ. M. Foster, Samuel Francis Boys · 1960 · Reviews of Modern Physics
- Sphere Currents of BuckminsterfullereneMikael P. Johansson, Jonas Jusélius, Dage Sundholm · 2005 · Angewandte Chemie International Edition
- A multiconfigurational SCF and correlation-consistent CI study of the structures, stabilities, and singlet-triplet splittings of o-, m-, and p-benzyneScott G. Wierschke, John J. Nash, Robert R. Squires · 1993 · Journal of the American Chemical Society
- The Cope Rearrangement Revisited Again. Results of Ab Initio Calculations beyond the CASSCF LevelDavid A. Hrovat, Keiji Morokuma, Weston Thatcher Borden · 1994 · Journal of the American Chemical Society
- Discrepancy between common local aromaticity measures in a series of carbazole derivativesJordi Poater, Isidoro García‐Cruz, Francesc Illas, Miquel Solà · 2004 · Physical Chemistry Chemical Physics
- Analysis of Isomers of the Higher Fullerenes by 3He NMR SpectroscopyMartin Saunders, Hugo Alejandro Jiménez-Vázquez, R. J. Cross, Wilbur E. Billups, Christoph Gesenberg, Alexander Gonzalez, W. Luo, Robert C. Haddon, Fran�ois Diederich, Andreas Herrmann · 1995 · Journal of the American Chemical Society
- Magnetic Properties of Aromatic Transition States: The Diels–Alder ReactionsRainer Herges, Haijun Jiao, Paul von Ragué Schleyer · 1994 · Angewandte Chemie International Edition in English
- A Simple Electrostatic Model for Trisilylamine: Theoretical Examinations of the n→σ* Negative Hyperconjugation, pπ→dπ Bonding, and Stereoelectronic InteractionYirong Mo, Yongqing Zhang, Jiali Gao · 1999 · Journal of the American Chemical Society
- Localized magnetic susceptibility anisotropiesThomas G. Schmalz, C. L. Norris, Willis H. Flygare · 1973 · Journal of the American Chemical Society
- Exploration of pericyclic reaction transition structures by quantum mechanical methods: competing concerted and stepwise mechanismsKendall N. Houk, Brett R. Beno, Maja Nendel, Kersey A. Black, Hi Young Yoo, Sarah Wilsey, Jeehiun K. Lee · 1997 · Journal of Molecular Structure THEOCHEM
- Theoretical determination of molecular structure and conformation. 16. Substituted cyclopropanes - an electron density model of substituent-ring interactionsDieter Cremer, Elfi Kraka · 1985 · Journal of the American Chemical Society
- Extended ab Initio and Theoretical Thermodynamics Studies of the Bergman Reaction and the Energy Splitting of the Singlet o-, m-, and p-BenzynesRoland H. Lindh, Timothy J. Lee, Anders Bernhardsson, B. Joakim Persson, Gunnar Karlstroem · 1995 · Journal of the American Chemical Society
- Molecular orbital theory of the electronic structure of organic compounds. XXII. Structures and stabilities of C3H3+ and C3H+ cationsLeo Radom, P. C. Hariharan, John Anthony Pople, Paul von Ragué Schleyer · 1976 · Journal of the American Chemical Society
- σ−π Energy Separation in Modern Electronic Theory for Ground States of Conjugated SystemsKarl Jug, Philippe Charles Hiberty, Sason S. Shaik · 2001 · Chemical Reviews
- Synthesis of the Square-Planar Gallium Species K2[Ga4(C6H3-2,6-Trip2)2] (Trip=C6H2-2,4,6-iPr3): The Role of Aryl–Alkali Metal Ion Interactions in the Structure of Gallium ClustersBrendan Twamley, Philip P. Power · 2000 · Angewandte Chemie International Edition
- The aromatic pathways of porphins, chlorins and bacteriochlorinsJonas Jusélius, Dage Sundholm · 2000 · Physical Chemistry Chemical Physics
- Unconventional ring currents in an `all-metal aromatic', Al42−Patrick William Fowler, Remco W. A. Havenith, Erich H. Steiner · 2001 · Chemical Physics Letters
- σ-Antiaromaticity in Cyclobutane, Cubane, and Other Molecules with Saturated Four-Membered RingsMoran, Damian, Manoharan, Mariappan, Heine, Thomas, Schleyer, Paul von Ragué · 2003 · Organic Letters
- σ‐Conjugation and σ‐AromaticityMichael J. S. Dewar · 1979 · Bulletin des Sociétés Chimiques Belges
- Evaluation of aromaticity: A new dissected NICS model based on canonical orbitalsCl??mence Corminboeuf, Thomas Heine, Jacques Weber · 2002 · Physical Chemistry Chemical Physics
- Aspects of cyclic conjugationMichael J. S. Dewar, Michael L. McKee · 1980 · Pure and Applied Chemistry
- Monocyclic enediyne collapse to 1,4-diyl biradicals: a pathway under strain controlJames P. Snyder · 1990 · Journal of the American Chemical Society
- Theoretical secondary kinetic isotope effects and the interpretation of transition state geometries. 1. The Cope rearrangementKendall N. Houk, Susan M. Gustafson, Kersey A. Black · 1992 · Journal of the American Chemical Society
- Stereospecific conrotatory valence isomerization of octatetraenes to cycloocta-1,3,5-trienesRolf Huisgen, Alexander Dahmen, Helmut Huber · 1967 · Journal of the American Chemical Society
- Theoretical Study of Tetramethyl- and Tetra-tert-butyl-Substituted Cyclobutadiene and TetrahedraneMetin Balcı, Michael L. McKee, Paul von Ragué Schleyer · 2000 · The Journal of Physical Chemistry A
- Helium and Lithium NMR Chemical Shifts of Endohedral Fullerene Compounds: An ab Initio StudyMichæl Bühl, Walter Thiel, Haijun Jiao, Paul von Ragué Schleyer, Martin Saunders, Frank A. L. Anet · 1994 · Journal of the American Chemical Society
- Heterocyclic AromaticityALAN ROY KATRITZKY, Mati M. Karelson, Nageshwar Malhotra · 1991 · Heterocycles
- Magnetic-Shielding Calculations on Al42- and Analogues. A New Family of Aromatic Molecules?Jonas Jusélius, Michal Straka, Dage Sundholm · 2001 · The Journal of Physical Chemistry A
- The Cope Rearrangement Revisited with Multireference Perturbation TheoryPawel Michal Kozlowski, M. Dupuis, Ernest R. Davidson · 1995 · Journal of the American Chemical Society
- Aromatic Gold and Silver ‘Rings': Hydrosilver(I) and Hydrogold(I) Analogues of Aromatic HydrocarbonsConstantinos A. Tsipis, Eustathios E. Karagiannis, Panagiota F. Kladou, Athanassios C. Tsipis · 2004 · Journal of the American Chemical Society
- Global and Local Aromaticity of Linear and Angular PolyacenesMichał K. Cyrański, Beata T. Stępień, Tadeusz M. Krygowski · 2000 · Tetrahedron
- Reactant Destabilization in the Bergman Cyclization and Rational Design of Light- and pH-Activated EnediynesIgor V. Alabugin, Mariappan Manoharan · 2002 · The Journal of Physical Chemistry A
- Investigation of a Putative Möbius Aromatic Hydrocarbon. The Effect of Benzannelation on Möbius [4n]Annulene AromaticityClaire Castro, Zhongfang Chen, Chaitanya S. Wannere, Haijun Jiao, William L. Karney, Michael Mauksch, Ralph Puchta, Nicolaas J. R. van Eikema Hommes, Paul von Ragué Schleyer · 2005 · Journal of the American Chemical Society
- Relative hardness as a measure of aromaticityFrank De Proft, Paul Geerlings · 2004 · Physical Chemistry Chemical Physics
- Bond length alternation and aromaticity in large annulenesCheol Ho Choi, Miklós Kertész · 1998 · The Journal of Chemical Physics
- From Dodecahedrapentaene to the “[n]Trannulenes”. A New In-Plane Aromatic FamilyAndrey A. Fokin, Haijun Jiao, Paul von Ragué Schleyer · 1998 · Journal of the American Chemical Society
- Aromaticity of Annelated BorepinsGovindan Subramanian, Paul von Ragué Schleyer, Haijun Jiao · 1997 · Organometallics
- σ-Aromaticity in H 3 + and Li 3 + : Insights from ring-current mapsRemco W. A. Havenith, Frank De Proft, Patrick William Fowler, Paul Geerlings · 2005 · Chemical Physics Letters
- Conformations of [10]Annulene: More Bad News for Density Functional Theory and Second-Order Perturbation TheoryRollin A. King, T. Daniel Crawford, John F. Stanton, Henry F. Schaefer · 1999 · Journal of the American Chemical Society
- Sandwich-Like Complexes Based on “All-Metal” (Al42-) Aromatic CompoundsJose Maria Mercero, Jesús María Ugalde · 2004 · Journal of the American Chemical Society
- Transition structures of ene reactions of ethylene and formaldehyde with propeneRichard J. Loncharich, Kendall N. Houk · 1987 · Journal of the American Chemical Society
- Ring current and electron delocalisation in an all-metal cluster, Al42−Patrick William Fowler, Remco W. A. Havenith, Erich H. Steiner · 2002 · Chemical Physics Letters
- Transition structures for the Claisen rearrangementRobert L. Vance, Nelson G. Rondan, Kendall N. Houk, Frank Jensen, Weston Thatcher Borden, Andrew Komornicki, Erich. Wimmer · 1988 · Journal of the American Chemical Society
- The theory of the electric and magnetic properties of moleculesL.R. · 1969 · Nuclear Physics A
- Relative aromaticity in heteropolar inorganic analogs of benzeneWilliam H. Fink, John C. Richards · 1991 · Journal of the American Chemical Society
- Origins of the Exalted b2u Frequency in the First Excited State of BenzeneSason S. Shaik, Avital Shurki, David K. Danovich, Philippe Charles Hiberty · 1996 · Journal of the American Chemical Society
- Organizing Principle of Complex Reactions and Theory of Coarctate Transition StatesRainer Herges · 1994 · Angewandte Chemie International Edition in English
- The crystal structure of [18]annulene, I. X-ray studyJudith Bregman, F. L. Hirshfeld, Daniel Rabinovich, Gerhard M. J. Schmidt · 1965 · Acta Crystallographica
- Myers−Saito versus C2−C6 (“Schmittel”) Cyclizations of Parent and Monocyclic Enyne−Allenes: Challenges to Chemistry and ComputationPeter R. Schreiner, Matthias Prall · 1999 · Journal of the American Chemical Society
- Current density functional theory of quantum electrodynamicsH. Eschrig, Gotthard Seifert, P. Ziesche · 1985 · Solid State Communications
- Aromaticity with a Twist: Möbius [4n]AnnulenesClaire Castro, Christine M. Isborn, William L. Karney, Michael Mauksch, Paul von Ragué Schleyer · 2002 · Organic Letters
- Separation of the Energetic and Geometric Contributions to Aromaticity. 2. Analysis of the Aromatic Character of Benzene Rings in Their Various Topological Environments in the Benzenoid Hydrocarbons. Crystal and Molecular Structure of CoroneneTadeusz M. Krygowski, Michał K. Cyrański, Arkadiusz Ciesielski, Bożena Świrska, Piotr J. Leszczyński · 1996 · Journal of Chemical Information and Computer Sciences
- Is the delocalized .pi. system of benzene a stable electronic system?Philippe Charles Hiberty, Sason S. Shaik, Jean Michel Lefour, Gilles Ohanessian · 1985 · The Journal of Organic Chemistry
- Application of Natural Bond Orbital Analysis to Delocalization and Aromaticity in C-Substituted TetrazolesNina Sadlej‐Sosnowska · 2001 · The Journal of Organic Chemistry
- Ab Initio Study of the Bergman Reaction: The Autoaromatization of Hex-3-ene-1,5-diyneRoland H. Lindh, B. Joakim Persson · 1994 · Journal of the American Chemical Society
- The Agreement between Clar Structures and Nucleus-Independent Chemical Shift Values in Pericondensed Benzenoid Polycyclic Aromatic Hydrocarbons: An Application of the Y-RuleYosadara Ruiz‐Morales · 2004 · The Journal of Physical Chemistry A
- Application of Natural Bond Orbital Analysis and Natural Resonance Theory to Delocalization and Aromaticity in Five-Membered Heteroaromatic CompoundsGerritt P. Bean · 1998 · The Journal of Organic Chemistry
- Molecular Zeeman effect of cyclopentadiene and isoprene and comparison of the magnetic susceptibility anisotropiesWillis H. Flygare, Richard C. Benson · 1970 · Journal of the American Chemical Society
- Theoretical studies of the [1,5] sigmatropic hydrogen shift in cyclopentadiene, pyrrole, and phospholeSteven M. Bachrach · 1993 · The Journal of Organic Chemistry
- Structural aspects of the aromaticity of cyclic π-electron systems with BN bondsIzabela D. Madura, Tadeusz M. Krygowski, Michał K. Cyrański · 1998 · Tetrahedron
- The Cope rearrangement revisitedMichel Dupuis, Christopher W. Murray, Ernest R. Davidson · 1991 · Journal of the American Chemical Society
- Local Aromaticities in Large Polyacene MoleculesJun‐ichi Aihara, Hideaki Kanno · 2005 · The Journal of Physical Chemistry A
- Introductory lecture. Electrostatic acceleration of the 1,5-H shifts in cyclopentadiene and in penta-1,3-diene by Li+ complexation: aromaticity of the transition structuresHaijun Jiao, Paul von Ragué Schleyer · 1994 · Journal of the Chemical Society Faraday Transactions
- Antiaromaticity in Bare Deltahedral Silicon Clusters Satisfying Wade's and Hirsch's Rules: An Apparent Correlation of Antiaromaticity with High SymmetryRobert Bruce King, Thomas Heine, Clémence Corminbœuf, Paul von Ragué Schleyer · 2003 · Journal of the American Chemical Society
- About the Antiaromaticity of Planar Cyclooctatetraene I thank Jens Panitzky for the additional DFT calculations, and Professor Jay Siegel, La Jolla, CA, and Professor Otto Ermer, Cologne, for helpful comments.Frank‐Gerrit Klärner · 2001 · Angewandte Chemie International Edition
- A New Soluble Poly(p-phenylene) with Tetrahydropyrene Repeating UnitsMartin Kreyenschmidt, Frank Uckert, Kläus Müllen · 1995 · Macromolecules
- A Detailed Theoretical Analysis of the 1,7‐Sigmatropic Hydrogen Shift: The Möbius Character of the Eight‐Electron Transition StructureHaijun Jiao, Paul von Ragué Schleyer · 1993 · Angewandte Chemie International Edition in English
- Quantification of Aromaticity in Oxocarbons: The Problem of the Fictitious “Nonaromatic” Reference SystemDavid Quiñonero, Carolina Garau, Antonio Frontera, Pablo Ballester, Antoni Costa, Pere M. Deyà · 2002 · Chemistry - A European Journal
- Electrostatic Acceleration of Electrolytic Reactions by Metal Cation Complexation: The Cyclization of 1,3-cis-5-Hexatriene into 1,3-Cyclohexadiene and the 1,5-Hydrogen Shift in Cyclopentadiene. The Aromaticity of the Transition StructuresHaijun Jiao, Paul von Ragué Schleyer · 1995 · Journal of the American Chemical Society
- 588. The kinetics and mechanism of the thermal cyclisation of hexa-1,cis-3,5-triene to cyclohexa-1,3-dieneK. E. Lewis, H. Steiner · 1964 · Journal of the Chemical Society (Resumed)
- The Theory of the Electric and Magnetic Properties of MoleculesDaniel W. Davies, Howard B. Levine · 1968 · Physics Today
- The Aromatic Character of Magnesium PorphyrinsJonas Jusélius, Dage Sundholm · 2000 · The Journal of Organic Chemistry
- MNDOC study of reactive intermediates and transition statesWalter Thiel · 1981 · Journal of the American Chemical Society
- Lithium-7 nuclear magnetic resonance investigation of the structure of some aromatic ion pairsRichard H. Cox, Harold W. Terry, Lester W. Harrison · 1971 · Journal of the American Chemical Society
- Are Cyclogallenes [M2(GaH)3] (M = Li, Na, K) Aromatic?Yaoming Xie, Peter R. Schreiner, Henry F. Schaefer, Xiao-Wang Li, Gregory H. Robinson · 1996 · Journal of the American Chemical Society
- Transition structures of pericyclic reactions. Electron correlation and basis set effects on the transition structure and activation energy of the electrocyclization of cyclobutene to butadieneDavid C. Spellmeyer, Kendall N. Houk · 1988 · Journal of the American Chemical Society
- Orbital Symmetry Control of Chemical ReactionsRoald Hoffmann, Robert Burns Woodward · 1970 · Science
- Ab-initio quantum-mechanical GIAO calculation of the anisotropic effect of C–C and X–C single bonds—application to the 1 H NMR spectrum of cyclohexaneSabrina Klod, Andreas Koch, Erich Kleinpeter · 2002 · Journal of the Chemical Society Perkin Transactions 2
- How Aromatic Are Large (4n + 2)π Annulenes?Chaitanya S. Wannere, Paul von Ragué Schleyer · 2003 · Organic Letters
- The application of a new aromaticity index to some bicyclic heterocyclesC. W. BIRD · 1987 · Tetrahedron
- Elimination of the Barrier to Cope Rearrangement in Semibullvalene by Li+ ComplexationHaijun Jiao, Paul von Ragué Schleyer · 1993 · Angewandte Chemie International Edition in English
- Homotropenylium cation: structure, stability, and magnetic propertiesDieter Cremer, Felix Reichel, Elfi Kraka · 1991 · Journal of the American Chemical Society
- The .nu.14(b2u) Mode of Benzene in S0 and S1 and the Distortive Nature of the .pi. Electron System: Theory and ExperimentYehuda Haas, Shmuel Zilberg · 1995 · Journal of the American Chemical Society
- The cyclization of calichemicin-esperamicin analogs: a predictive biradicaloid transition stateJames P. Snyder · 1989 · Journal of the American Chemical Society
- Density functional theory calculations of pericyclic reaction transition structuresOlaf Wiest, Kendall N. Houk · 1996 · Topics in current chemistry
- Conrotatory and disrotatory stationary points for the electrocyclic isomerization of cyclobutene to cis-butadieneJacques Breulet, Henry F. Schaefer · 1984 · Journal of the American Chemical Society
- Clar Valence Bond Representation of π-Bonding in Carbon NanotubesJason L. Ormsby, Benjamin T. King · 2004 · The Journal of Organic Chemistry
- Aromaticity and antiaromaticity of Li x Al 4 clusters: Ring current patterns versus electron countingRemco W. A. Havenith, Patrick William Fowler, Erich H. Steiner, Sharan G. Shetty, D. G. Kanhere, Sourav Pal · 2004 · Physical Chemistry Chemical Physics
- Concerted dihydrogen exchange between ethane and ethylene. SCF and FORS calculations of the barrierDavid Feller, Michael W. Schmidt, Klaus Ruedenberg · 1982 · Journal of the American Chemical Society
- Nucleus-Independent Chemical Shifts from Semiempirical CalculationsSerguei Patchkovskii, Walter Thiel · 2000 · Journal of Molecular Modeling
- Heteroaromaticity. 4 The status of phosphorus and arsenic as heteroatomsC. W. BIRD · 1990 · Tetrahedron
- Ground-state substituent effects. I. Deuterium and methylJames C. Barborak, Sarangan L. Chari, Paul von Ragué Schleyer · 1971 · Journal of the American Chemical Society
- cyclo‐Ti3[η2(μ2‐C,O)]3: A Side‐on‐Bonded Polycarbonyl Titanium Cluster with Potentially Antiaromatic CharacterQiang Xü, Ling Jiang, Nobuko Tsumori · 2005 · Angewandte Chemie International Edition
- Structure of transition states. III. MINDO/2 study of the cyclization of 1,3,5-hexatriene to 1,3-cyclohexadieneAndrew Komornicki, James W. McIver · 1974 · Journal of the American Chemical Society
- Highly Aromatic Planar all-cis-[10]Annulene DerivativesPaul von Ragué Schleyer, Haijun Jiao, Horst M. Sulzbach, Henry F. Schaefer · 1996 · Journal of the American Chemical Society
- A frustrated Cope rearrangement: thermal interconversion of 2,6-diphenylhepta-1,6-diene and 1,5-diphenylbicyclo[3.2.0]heptaneWolfgang R. Roth, Hans Werner Lennartz, William von E. Doering, Ludmila Bîrlădeanu, Catherine A. Guyton, Toshikazu Kitagawa · 1990 · Journal of the American Chemical Society
- A Valence Bond Study of the Bergman Cyclization: Geometric Features, Resonance Energy, and Nucleus-Independent Chemical Shift (NICS) ValuesJohn Morrison Galbraith, Peter R. Schreiner, Nathan Harris, Wei Wu, Alexander Wittkopp, Sason S. Shaik · 2000 · Chemistry - A European Journal
- The aromaticity and antiaromaticity of dehydroannulenesJonas Jusélius, Dage Sundholm · 2001 · Physical Chemistry Chemical Physics
- Bis[(dimethoxyethane)lithium(I)] 1,2,4,5-tetrakis(trimethylsilyl)benzenide. The first 6C-8.pi. antiaromatic benzene dianionAkira Sekiguchi, Keisuke Ebata, Chizuko Kabuto, Hideki Sakurai · 1991 · Journal of the American Chemical Society
- σ-Aromaticity and σ-Antiaromaticity in Saturated Inorganic RingsZhenhua Li, Damian Moran, Kang-Nian Fan, Paul von Ragué Schleyer · 2005 · The Journal of Physical Chemistry A
- Evidence for the Möbius aromatic character of eight π electron conrotatory transition structure. Magnetic criteriaHaijun Jiao, Paul von Ragué Schleyer · 1994 · Journal of the Chemical Society Perkin Transactions 2
- Secondary Kinetic Isotope Effects of Diastereotopic Protons in Pericyclic Reactions: A New Mechanistic ProbeOlaf Wiest, Kendall N. Houk, Kersey A. Black, Bert E. Thomas · 1995 · Journal of the American Chemical Society
- Downfield Proton Chemical Shifts Are Not Reliable Aromaticity IndicatorsChaitanya S. Wannere, Clémence Corminbœuf, Wesley D. Allen, Henry F. Schaefer, Paul von Ragué Schleyer · 2005 · Organic Letters
- The Structure of a Carbonium Ion. Refinement of the Crystal and Molecular Structure of sym-Triphenylcyclopropenium PerchlorateM. Sundaralingam, L. H. Jensen · 1966 · Journal of the American Chemical Society
- Stabilities and Energetics of Inorganic Benzene Isomers: PrismanesNikita Matsunaga, Mark S. Gordon · 1994 · Journal of the American Chemical Society
- Theory of Substituent Effects on Pericyclic Reaction Rates: Alkoxy Substituents in the Claisen RearrangementHi Young Yoo, Kendall N. Houk · 1997 · Journal of the American Chemical Society
- A [10]Annulene Isomer May Be Aromatic, After All!Horst M. Sulzbach, Paul von Ragué Schleyer, Haijun Jiao, Yaoming Xie, Henry F. Schaefer · 1995 · Journal of the American Chemical Society
- Criteria for the Elucidation of the Pseudopericyclic Character of the Cyclization of (Z)‐1,2,4,6‐Heptatetraene and Its Heterosubstituted Analogues: Magnetic Properties and Natural Bond Orbital AnalysisJesús Rodríguez‐Otero, Enrique M. Cabaleiro‐Lago · 2003 · Chemistry - A European Journal
- Theoretical studies of the benzene molecule: Magnetic susceptibility and nuclear shielding constantsPaolo Lazzeretti, Riccardo Zanasi · 1981 · The Journal of Chemical Physics
- Bond lengths in cyclic polyenes C2nH2n a re-examination from the valence-bond point of viewCharles Alfred Coulson, William T. Dixon · 1962 · Tetrahedron
- Protonenresonanz‐Spektroskopie ungesättigter Ringsysteme, XVII1) Der Benzolkern als Sonde für die π‐Elektronen‐Struktur von AnnulenenDieter Cremer, Harald Günther · 1972 · Justus Liebig s Annalen der Chemie
- Coarctate transition states: the discovery of a reaction principleRainer Herges · 1994 · Journal of Chemical Information and Computer Sciences
- Di-tert-butylcyclopropenone and substituted di-tert-butyl-cyclopropenyl cationsJoseph Ciabattoni, Edward C. Nathan · 1969 · Journal of the American Chemical Society
- Ab initio molecular orbital studies of sigmatropic rearrangementsWillem J. Bouma, Mark A. Vincent, Leo Radom · 1978 · International Journal of Quantum Chemistry
- Cope Reaction Families: To Be or Not to Be a BiradicalArmando Navarro‐Vázquez, Matthias Prall, Peter R. Schreiner · 2004 · Organic Letters
- Studies on vitamin d and related compounds. XVIII: An investigation into the interconversion of precalciferol and calciferol and of analogous compoundsJ. L. M. A. Schlatmann, J. Pot, E. Havinga · 1964 · Recueil des Travaux Chimiques des Pays-Bas
- Gas-Phase Ion Chemistry of Borazine, an Inorganic Analogue of BenzeneBarbara Chiavarino, Maria Elisa Crestoni, Annito Di Marzio, Simonetta Fornarini, Marzio Rosi · 1999 · Journal of the American Chemical Society
- Magnetism of carbon clustersRobert C. Haddon, Alfredo Pasquarello · 1994 · Physical review. B, Condensed matter
- Delocalization resonance energy of the allylic radical from the geometrical isomerization of hexa-1,3,5-trienesWilliam von E. Doering, G. H. Beasley · 1973 · Tetrahedron
- The Cope rearrangement in theoretical retrospectViktor N. Staroverov, Ernest R. Davidson · 2001 · Journal of Molecular Structure THEOCHEM
- A comparative study of the bonding in heteroatom analogues of benzeneNikita Matsunaga, Thomas R. Cundari, Michael W. Schmidt, Mark S. Gordon · 1992 · Theoretical Chemistry Accounts
- Nitrous Oxide as a 1,3-Dipole: A Theoretical Study of Its Cycloaddition MechanismLoc Thanh Nguyen, Frank De Proft, Asit Kumar Chandra, Tadafumi Uchimaru, Minh Tho Nguyen, Paul Geerlings · 2001 · The Journal of Organic Chemistry
- Benzocyclynes adhere to Hückel's rule by the ring current criterion in experiment (1H NMR) and theory (NICS)Adam J. Matzger, K. Peter C. Vollhardt · 1998 · Tetrahedron Letters
- Theoretical Studies of the Electrocyclic Reaction Mechanisms of Hexatriene to CyclohexadieneShogo Sakai, Shin-ya Takane · 1999 · The Journal of Physical Chemistry A
- Annulenes, 1980–2000Robert D. Kennedy, Douglas Lloyd, Hamish McNab · 2002 · Journal of the Chemical Society Perkin Transactions 1
- The molecular Zeeman effectDieter Hermann Sutter, Willis H. Flygare · 2006 · Springer eBooks
- Proposal for blending classical and biradical mechanisms in antitumor antibiotics: dynemicin AJames P. Snyder, Gregory E. Tipsword · 1990 · Journal of the American Chemical Society
- Ab initio calculation of the transition state for the Cope rearrangementYoshihiro Osamura, Shigekí Kato, Keiji Morokuma, David Feller, Ernest R. Davidson, Weston Thatcher Borden · 1984 · Journal of the American Chemical Society
- Two sources of the decrease of aromaticity: Bond length alternation and bond elongation. Part I. An analysis based on benzene ring deformationsMichał K. Cyrański, Tadeusz M. Krygowski · 1999 · Tetrahedron
- A computational study of aromaticity-controlled Diels–Alder reactionsMariappan Manoharan, Frank De Proft, Paul Geerlings · 2000 · Journal of the Chemical Society Perkin Transactions 2
- Intense Near-Infrared Optical Absorbing Emerald Green [60]FullerenesTaizoon Canteenwala, Prashant A. Padmawar, Long Y. Chiang · 2004 · Journal of the American Chemical Society
- Theoretical studies of [1,n]-sigmatropic rearrangements involving hydrogen transfer in simple methyl-substituted conjugated polyenesB. Andes Hess, L. J. Schaad, Jiří Pancíř · 1985 · Journal of the American Chemical Society
- Ab initio study of the chair cope rearrangement of 1,5-hexadieneMichael J. S. Dewar, Eamonn F. Healy · 1987 · Chemical Physics Letters
- LCAO Xα calculations of nuclear magnetic shielding in moleculesWolfgang Bieger, Gotthard Seifert, H. Eschrig, Gisbert Großmann · 1985 · Chemical Physics Letters
- Doping Effect on the Two-layer Organic Solar CellMasahiro Hiramoto, Yasuhisa Kishigami, Masaaki Yokoyama · 1990 · Chemistry Letters
- Stable Transition Metal Complexes of an All-Metal Antiaromatic Molecule (Al4Li4): Role of ComplexationsAyan Datta, Swapan Kumar Pati · 2005 · Journal of the American Chemical Society
- Study of the Electrocyclization of (Z)-Hexa-1,3,5-triene and Its Heterosubstituted Analogues Based on Ab Initio and DFT CalculationsJesús Rodríguez‐Otero · 1999 · The Journal of Organic Chemistry
- Altering the Allowed/Forbidden Gap in Cyclobutene Electrocyclic Reactions: Experimental and Theoretical Evaluations of the Effect of Planarity ConstraintsPatrick S. Lee, Shogo Sakai, Peter Hörstermann, Wolfgang R. Roth, E. Adam Kallel, Kendall N. Houk · 2003 · Journal of the American Chemical Society
- (Perylene)Co(mnt)2(CH2Cl2)0.5: a mixed perylenecobalt complex as molecular and polymeric conductorVasco Pires Silva da Gama, Rui Teives Henriques, G. Bonfait, Manuel Almeida, Auke Meetsma, Sander van Smaalen, Jan L. De Boer · 1992 · Journal of the American Chemical Society
- Enhanced Aromaticity of the Transition Structures for the Diels−Alder Reactions of Quinodimethanes: Evidence from ab Initio and DFT ComputationsMariappan Manoharan, Frank De Proft, Paul Geerlings · 2000 · The Journal of Organic Chemistry
- Cyclic enediynes: relationship between ring size, alkyne carbon distance, and cyclization barrierPeter R. Schreiner · 1998 · Chemical Communications
- The electron localization function description of aromaticity in five-membered ringsD. B. Chesnut, Libero J. Bartolotti · 2000 · Chemical Physics
- A dynamic reaction coordinate approach to a b i n i t i o reaction pathways: Application to the 1,5 hexadiene Cope rearrangementSergio A. Maluendes, Michel Dupuis · 1990 · The Journal of Chemical Physics
- Aromaticity and homoaromaticity of annulene ring carbomersChristine Lepetit, Cyril Godard, Rémi Chauvin · 2001 · New Journal of Chemistry
- The crystal structure of [18]annulene. II. ResultsF. L. Hirshfeld, Daniel Rabinovich · 1965 · Acta Crystallographica
- Computer-assisted mechanistic evaluation of organic reactions. 20. Ene and retro-ene chemistryGenevieve D. Paderes, William L. Jorgensen · 1992 · The Journal of Organic Chemistry
- Polar Effects in the Transition State of the Bergman CyclizationMichael Schmittel, Susanne Kiau · 1995 · Chemistry Letters
- Ab Initio Studies of [1,5]-H Shifts: Pentadiene and BeyondNicolas Saettel, Olaf Wiest · 2000 · The Journal of Organic Chemistry
- Exploration of the potential energy surface of C9H9+ by ab initio methods. 1. The barbaralyl cationDieter Cremer, Peder Svensson, Elfi Kraka, Per Ahlberg · 1993 · Journal of the American Chemical Society
- Role of ring torsion in the electrocyclic transformation between cyclobutene and butadiene. Theoretical studyKang Hsu, Robert J. Buenker, Sigrid D. Peyerimhoff · 1972 · Journal of the American Chemical Society
- Diatropicity of 3,4,7,8,9,10,13,14-Octadehydro[14]annulenes: A Combined Experimental and Theoretical InvestigationAndrew J. Boydston, Michael M. Haley, Richard Vaughan Williams, John R. Armantrout · 2002 · The Journal of Organic Chemistry
- Inconsistency of the ring-current model for the cyclopropenyl cationPaolo Lazzeretti, Riccardo Zanasi · 1981 · Chemical Physics Letters
- On the Mechanism of Conversion ofN-Acyl-4-acyloxy-β-lactams into 2-Substituted 1,3-Oxazin-6-ones. Can a Low-Barrier Transition State Be Antiaromatic?Mateo Alajarı́n, Pilar Sánchez‐Andrada, Fernando Pedro Cossío, Ana Arrieta, Begoña Lecea · 2001 · The Journal of Organic Chemistry
- Two sources of the decrease of aromaticity: Bond length alternation and bond elongation. Part II. An analysis based on geometry of the singlet and triplet states of 4nπ annulenes: C4H4, C5H5+, C6H62+, C7H7−, C8H8, C9H9+Tadeusz M. Krygowski, Michał K. Cyrański · 1999 · Tetrahedron
- Accurate prediction of proton chemical shifts. I. Substituted aromatic hydrocarbonsBing Wang, Ulrich Fleischer, James F. Hinton, Péter Pulay · 2001 · Journal of Computational Chemistry
- Das erste oktaedrische Zintl‐Ion: Sn2‐6 als Ligand in [Sn6{Cr(CO)5}6]2‐Berhold Schiemenz, Gottfried Hüttner · 1993 · Angewandte Chemie
- Ab initio helium NMR chemical shifts of endohedral fullerene compounds He@C (n = 32−180)Michæl Bühl, Walter Thiel · 1995 · Chemical Physics Letters
- Shielding effects of a cyclopropane ringC. Dale Poulter, Robert S. Boikess, John I. Brauman, Saul Winstein · 1972 · Journal of the American Chemical Society
- Unsaturated macrocyclic compounds. LXXXIX. Dianion of [18]annuleneJean F. M. Oth, Ed P. Woo, Franz Sondheimer · 1973 · Journal of the American Chemical Society
- Concerning the Structure of BenzeneOtto Ermer · 1987 · Angewandte Chemie International Edition in English
- Analysis of the Origin of Through-Space Proton NMR Deshielding by Selected Organic Functional GroupsNed H. Martin, Justin D. Brown, Kimberly H. Nance, Henry F. Schaefer, Paul von Ragué Schleyer, Zhixiang Wang, H. Lee Woodcock · 2001 · Organic Letters
- A Theoretical and Experimental Scale of Aromaticity. The First Nucleus-Independent Chemical Shifts (NICS) Study of the Dimethyldihydropyrene NucleusRichard Vaughan Williams, John R. Armantrout, Brendan Twamley, Reginald Harry Mitchell, Timothy R. Ward, Subhajit Bandyopadhyay · 2002 · Journal of the American Chemical Society
- Transition Structures and Kinetic Isotope Effects for the Claisen RearrangementHi Young Yoo, Kendall N. Houk · 1994 · Journal of the American Chemical Society
- Singlet benzyne thermochemistry: a CASPT2 study of the enthalpies of formationRoland H. Lindh, Martin Schütz · 1996 · Chemical Physics Letters
- Bond shift kinetics in cyclo-octatetraene by dynamic NMR in liquid crystalline solventsR. Naor, Zeev Luz · 1982 · The Journal of Chemical Physics
- [18]-Annulene, C 18 H 18 , structure, disorder and Hückel's 4 n + 2 ruleSyb Gorter, E. Rutten-Keulemans, M. Krever, Cornelis Romers, D. W. J. Cruickshank · 1995 · Acta Crystallographica Section B Structural Science
- Effect of Solvent on the Claisen Rearrangement of Allyl Vinyl Ether Using ab initio Continuum MethodsMark M. Davidson, Ian H. Hillier, Richard J. Hall, Neil A. Burton · 1994 · Journal of the American Chemical Society
- Theoretical investigation of the conrotatory ring opening of cyclobutene and 1, 2‐dihydro‐1, 2‐diazacyclobutadienes with ab initio and density functional Gaussian‐type‐orbital approachBranko S. Jursic, Зоран Здравковски · 1995 · International Journal of Quantum Chemistry
- Isotopic Perturbations in Aromatic Character and New Closely Related Conformers Found in [16]- and [18]AnnuleneCheryl D. Stevenson, Todd L. Kurth · 2000 · Journal of the American Chemical Society
- Theoretical studies on the electrocyclic reaction mechanisms for s-cis butadiene and disilylbutadieneShogo Sakai · 1999 · Journal of Molecular Structure THEOCHEM
- Absolute hardness and aromaticity: MNDO study of benzenoid hydrocarbonsZhongxiang Zhou, Himanshoo V. Navangul · 1990 · Journal of Physical Organic Chemistry
- Do Localized Structures of [14]- and [18]Annulenes Exist?Cheol Ho Choi, Miklós Kertész, Alfred Karpfen · 1997 · Journal of the American Chemical Society
- Absolute hardness as a convenient criterion of heteroaromaticityC. W. BIRD · 1997 · Tetrahedron