An electronic aromaticity index for large rings

Cited by (201)

Items 101–200 of 201

1. Quantifying Vertical Resonance Energy in Aromatic Systems with Natural Bond Orbitals
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2. A Benchmark Study of Aromaticity Indexes for Benzene, Pyridine, and the Diazines - II. Excited State Aromaticity
   Jacob Pedersen, Kurt Valentin Mikkelsen · 2022 · The Journal of Physical Chemistry A
3. The electronic structure and stability of germanium tubes Ge 30 H 12 and Ge 33 H 12
   Long Van Duong, Eduard Matito, Miquel Solà, Hadi Behzadi, Mohammad Jafar Momeni, Minh Tho Nguyen · 2018 · Physical Chemistry Chemical Physics
4. Influence of external electric field on properties of Cyclotriparaphenyl[6]carbon
   Xin Chen, Xiao-wu Liu · 2024 · Computational and Theoretical Chemistry
5. New Perspectives on Delocalization Pathways in Aromatic Molecular Chameleons
   Luis Leyva‐Parra, Irene Casademont‐Reig, Ricardo Pino‐Rios, Lina María Ruíz, Mercedes Alonso, William Tiznado · 2024 · ChemPhysChem
6. Theoretical research on tricyclic-based as high-energy performance energetic materials
   Shaoqing Wang, Yan Huang, Qing Ma, Fu‐Xue Chen · 2025 · Journal of Molecular Modeling
7. Antiaromatic or Nonaromatic? 21H,61H-2,6(2,5)-Dipyrrola-1,5(2,6)-dipyridinacyclooctaphane-3,7-diene: a Porphycene Derivative with 4N π Electrons
   Arkadiusz Listkowski, Paweł Jȩdrzejewski, Michał Kijak, Krzysztof Nawara, Patrycja Kowalska, Roman Luboradzki, Jacek W. Waluk · 2019 · The Journal of Physical Chemistry A
8. Observation of “Outlaw” Dual Aromaticity in Unexpectedly Stable Open-Shell Metal Clusters Caused by Near-Degenerate Molecular Orbital Coupling
   Jun Li, Jing Wang, Jing Chen, Yuxiang Bu, Shi‐Bo Cheng · 2020 · CCS Chemistry
9. d-p Hybridization Induced Open-Shell Planar Four-Membered Transition Metal Carbide Clusters with Double Möbius Aromaticity
   Jun Li, Yun-Ting Bu, Ao-Hua Wang, Jing Chen, Shi‐Bo Cheng · 2024 · The Journal of Physical Chemistry A
10. Molecular and Electronic Structure and Properties of the Single Benzene‐Based Fluorophores Containing Guanidine Subunit
    Zoran Glasovac, Davor Margetić, Ivana Antol · 2025 · Journal of Computational Chemistry
11. A “sacrificial reagent” strategy for tailoring adaptive aromaticity in pyrrole rings with its application to singlet fission: a combined DFT and unsupervised machine learning study
    Qianqian Deng, Sajid Imran, Zijie Qiu, Daigo Miyajima, Jun Zhu · 2025 · Organic Chemistry Frontiers
12. Intermolecular Interaction, Electronic Structure and Aromaticity of Possible Dimers of Cyclo[18]Carbon (C18)
    Chengli Pan, Zhirong Liu · 2025 · ChemPhysChem
13. Valence non-Lewis density as an approach to describe and measure aromaticity of organic and inorganic molecules
    Mohammad Manassir, Ali Heidar Pakiari · 2021 · Journal of Molecular Graphics and Modelling
14. Excited state dynamics and conjugation effects of the photoisomerization reactions of dihydroazulene
    Andreas Erbs Hillers‐Bendtsen, Frederik Ørsted Kjeldal, Nicolai Ree, Eduard Matito, Kurt Valentin Mikkelsen · 2022 · Physical Chemistry Chemical Physics
15. The origin of experimental regioselectivity in ring-closing reaction of pyrido[1,2- e ]purine systems and comparison of the aromaticity character of probable products: a mechanistic study based on DFT insights
    Parvin Moghimi, Shadi Bolourian, Ali Shiri, Hossein Eshghi, Fereshteh Hosseini, Hossein Sabet‐Sarvestani · 2023 · New Journal of Chemistry
16. Unraveling electronic structure and aromaticity differences in cyclo[12]carbon (C12), B4C4N4, and B6N6 isoelectronic ring molecules
    Yongkang Lyu, Zhizheng Cao, Fu-Liang Zhang, Yonglin Cui, Changzhe Zhang, Qingtian Meng · 2025 · The Journal of Chemical Physics
17. Theoretical Investigation into Thermodynamics and Electronic Structure of an Ammonia-productive Molybdenum-centered Catalyst
    Jiawei Xu, Pu Yang, Like Deng, Na Shu, Yunlong Shang, Wanjie Zhou, Jianchun Bao, Min Fang, Yong Jun Wu · 2021 · Inorganic Chemistry
18. 4-Amino-1,2,3-triazine 2-oxide: a promising structural unit for the design and synthesis of novel energetic materials with good thermal stability and low impact sensitivity
    Ziwu Cai, Junhao Shi, Qian Yu, Tianyu Jiang, Wenquan Zhang · 2024 · New Journal of Chemistry
19. Metalloborospherenes with a Stabilized Classical Fullerene-like Borospherene B 40 Act as Nonlinear Optical Switches, Electron Reservoirs, Molecular Capacitors, and Molecular Reactors
    Weihong Chen, Jiayuan Liu, Weiming Sun, Shansheng Yu, Ying Li, Zhi‐Ru Li · 2023 · The Journal of Physical Chemistry A
20. Open shell (4 n + 2)π and closed shell 4 n π planar core-modified decaphyrins
    Pragati Shukla, Madan D. Ambhore, Venkataramanarao G. Anand · 2024 · Chemical Science
21. Does Aromaticity Play a Role in Electronic and Structural Properties of YBn (n=2–14) Clusters?
    Miguel Gallegos, José Manuel Guevara‐Vela, Aurora Costales, Tomás Rocha‐Rinza, Ángel Martín Pendás · 2024 · ChemPhysChem
22. Deciphering nonlinear optical properties in functionalized hexaphyrins via explainable machine learning
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23. D2BIA—flexible, not (explicitly) arbitrary and reference/structurally invariant—a very effective and improved version of the D3BIA aromaticity index
    Caio Lima Firme, Diógenes Mendes Araújo · 2017 · Journal of Molecular Modeling
24. Forcing Twisted 1,7‐Dibromoperylene Diimides to Flatten in the Solid State: What a Difference an Atom Makes
    Konstantis F. Konidaris, Marco Zambra, Francesco Giannici, Antonietta Guagliardi, Norberto Masciocchi · 2023 · Angewandte Chemie International Edition
25. Isosterism in pyrrole via azaboroles substitution, a theoretical investigation for electronic structural, stability and aromaticity
    Safinaz H. El‐Demerdash, Shaimaa F. Gad, Ibrahim M. El‐Mehasseb, Khaled E. El‐Kelany · 2023 · Heliyon
26. Pyrrole-Modified Two-Dimensional Carbon Nitride Nanoparticles Realize Super-Resolution Imaging
    Yuyang Wu, Ze Zhang, Zhe Wang, Chenhao Yu, Zhipeng Huang, Yichen Gu, Zong‐Jun Li, Shengyan Yin, Guangbin Wang · 2025 · Analytical Chemistry
27. Mechanistic Insights into Synergistic Catalysis for Aromatic Fuel Component Cracking over [GaO] + /HZSM-5 Zeolite
    Haolin Cheng, Yao Nian, B.-G. Wang, Yan Wang, Ji Liu, Yan Chun Hu, You Han · 2026 · ACS Applied Materials & Interfaces
28. An sp-sp2-hybridized molecular carbon allotrope C16 flake
    Wenze Gao, Wei Zheng, Luye Sun, Faming Kang, Zheng Yu Zhou, Wei Xu · 2025 · Nature Communications
29. A simple alternative to the pseudo‐π method
    Dariusz Wojciech Szczepanik · 2018 · International Journal of Quantum Chemistry
30. NICS—nucleus-independent chemical shift
    Renana Gershoni‐Poranne, Amnon Stanger · 2021 · Dialnet (Universidad de la Rioja)
31. On the distinct reactivity of two isomers of [IrC4H2]+ toward methane and water
    Bowei Yuan, Zizhuang Liu, Xiao‐Nan Wu, Shaodong Zhou · 2022 · Science China Chemistry
32. Graphical understanding of electron delocalization and aromatic characteristic of unusual cyclo[18]carbon precursor, C18Br6
    Xia Wang, Zeyu Liu, Jiaojiao Wang, Tian Lu, Weiwei Xiong, Xiufen Yan, Mengdi Zhao · 2022 · ChemRxiv
33. The (Anti)aromatic Properties of Cyclo[n]Carbons: Myth or Reality?
    Stasyuk, O. A., George, G., Curutchet, C., Plasser, F., Stasyuk, A. J. · 2025 · Journal of Computational Chemistry
34. Lone Pair‐Electrons‐ and Aromaticity‐Dependent Optical Nonlinearity Responses of (ƞ5‐Cp)Fe(η5‐P5), Fe(ƞ5‐P5)2, and [Fe(η4‐P4)2]2− Ferrocene Analogs
    Nabil Omri, Yuxiang Bu · 2024 · Advanced Theory and Simulations
35. Chemical bonding concepts emerge naturally from maximally entangled atomic orbitals
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36. Cyclo-tetramerization of isocyanides promoted by cyclopentadienyl chromium complexes
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37. Origin of Stabilization of Ligand-Centered Mixed Valence Ruthenium Azopyridine Complexes: DFT Insights for Neuromorphic Applications
    A. Avilés, Saul Perez Beltran, M. Ghotbi, Andrew John Ferguson, Jeffrey L. Blackburn, Marcetta York Darensbourg, Perla B. Balbuena · 2025 · The Journal of Physical Chemistry Letters
38. σ-Aromatic Envelope Geometry in Penta Coordinated Group 13-Bridged Transition Metal Carbonyl Clusters
    Chhanda Paul, Sumit Satish Kadam, Shanti G. Patra · 2025 · Computational and Theoretical Chemistry
39. Electronic transport in antiaromatic molecules
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40. Deciphering the molecular origin of the 19.3 eV electronic excitation energy of H 3 +
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41. Quantum simulation of carrier dynamics in nanographene-fused carbaporphyrin tweezers@C60 heterojunctions: role of dihedral-angle engineering
    Uttam Chowdhury, Ritabrata Sarkar, Pranab Sarkar, Sougata Pal · 2026 · Nanoscale
42. Positional enigma of N-oxide on the (1,2,4-triazin-3-yl)furoxan frameworks: energetic properties, stability and interaction studies
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43. Quantum Interference and Aromaticity Control in Triazine‐Based Molecular Junctions: A Combined G reen's Function and Density Functional Theory Study
    Sergio Moles Quintero, Artur Brotons‐Rufes, Irene Casademont‐Reig, Albert Poater, Miquel Solà, Sergio Posada‐Pérez, Mercedes Alonso Giner · 2026 · Journal of Computational Chemistry
44. Structure and properties of B 2 N 2 C 14 isomers containing C2 bridge: a DFT study
    Xin Chen, Zi-rou Zhang, Ruirui Zhang, Wan-ci Shi, Can Peng, Tong-ling Zhan, Qing-Wan Wang, Xiao-wu Liu, Pei-pei Li · 2026 · Fullerenes Nanotubes and Carbon Nanostructures
45. Structure–aromaticity–reactivity relationship of one‐ and two‐dimensional polyaromatic hydrocarbons and polyborazines
    Ziyi Liu, Qiang Zhou, Lihan Zhu, Dongqi Wang · 2022 · International Journal of Quantum Chemistry
46. Assessment of the performance of six indices in predicating the aromaticity of planar porphyrinoids
    Wenjing Ding, Zhan Zhang, Xi Chen, Chang‐Guo Zhan · 2023 · Journal of Molecular Modeling
47. Theoretical study of global and local aromaticity in cation macrocycles derived from allotrope γ -graphdiyne
    Luis Antonio Soriano-Agueda, Marco Franco‐Pérez, Angel Zamudio‐Medina · 2025 · Molecular Physics
48. Mechanical Strain‐Controlled Aromaticity in Cyclo[n]Carbons
    Olga A. Stasyuk, Carles Curutchet, Anton J. Stasyuk · 2025 · Chemistry - A European Journal
49. Exploring the effect of external dopants on the electride characteristics of bimetallic sandwich complexes based on the B 4 N 4 H 8 ligand, M 2 (B 4 N 4 H 8 ) 2 Ca 2 (M = Na and K)
    Ria Sinha Roy, Avik Ghosh, Soumadip Banerjee, Abhijit K. Das · 2023 · New Journal of Chemistry
50. Unveiling the quantum secrets of triel metal triangles: a tale of stability, aromaticity, and relativistic effects
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51. A structure and spectroscopy study about [16]cycloparaphenylene chiral molecule
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52. Conjugated coupler curvature enhances magnetic spin coupling in π-diradicals
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53. Exploring the Properties of an sp‐Hybridized All‐Carbonatomic Ring, Odd‐Number Cyclo[13]Carbon
    Yonggang Wu, Jiajie He, Min Yang, Deliang Chen, Gaofu Liu, Jiaxing Liu · 2025 · Chemistry - An Asian Journal
54. Electrophilic insertion and ring growth in 1,2,5-azadiborolidines: theoretical evidence for boron-driven expansion
    Victor A. Lucas‐Rosales, Miguel Angel Vazquez, Gabriel Merino, Albert Poater, J. Óscar C. Jiménez‐Halla · 2025 · Organic Chemistry Frontiers
55. π-Delocalization and aromaticity as key factors in regioselective ring closure of fused triazolopyrimidines: an experimental–theoretical approach
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56. Twisted 1‐ and 2‐Azaperopyrenes: Synthesis, Structure, and Properties
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57. Interplay between diradical character, aromaticity and conductance in oligothiophenes
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58. Influence of Dimerization on Aromaticity in Benzene and Heteroaromatic Rings
    Jakub Brzeski · 2026 · The Journal of Organic Chemistry
59. How to evaluate aromaticity under pressure? Benzene as a benchmark system
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60. Substituent-modulated adaptive aromaticity in NHC-pyrrolyl cations: a combined DFT and machine learning study
    Sohail H. Dar, Jun Zhu · 2026 · Physical Chemistry Chemical Physics
61. Aromaticity and structure switching of cyclopropametallaindole to metallaquinolinium
    Bingjie Fu, Yue Zhao, Yang Li, Wen‐Feng Jiang, Wei Bai · 2026 · Nature Communications
62. Exploring the Boundaries of Aromaticity in Complex Structures and Excited States Through Computational Analysis
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63. Computation of Electron Delocalization for Extended Cyclic Conjugated Molecules
    Suhwan Song, Minwoo Han, Eunji Sim · 2016 · Australian Journal of Chemistry
64. Rational Design to Activate Tetrafluoromethane by Two-Coordinate Borinium
    Shiqing Huang, Xiaoyu Yan · 2023 · Inorganic Chemistry
65. Theoretical exploration on the aromaticity regulation of prophyrazine by (de)protonation and (de)hydrogenation
    Jinpeng Li, Mengmeng Zhu, Sufan Wang · 2024 · Computational and Theoretical Chemistry
66. Tetraquinolines; four linked quinoline units or porphyrinoids
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67. Comment on “Polycyclic aromatic hydrocarbons containing antiaromatic chalcogenopyrano[3,2- b ]-chalcogenopyrans” by W. Chen, H. Zong, Y. Xie, J. Xu, J.-W. Cai, S.-D. Wang and G. Zhou, Org. Chem. Front. , 2024, 11, 390
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68. [CuSn 5 Sb 3 ] 2 4− as a dual spherical–spherical aromatic heterometallic cluster bridged via an antiaromatic Cu 2 Sn 2 motif
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69. Cyclic Aromaticity within Huckel and Quasi-Correlated Huckel-like Models
    Anatoliy V. Luzanov · 2018 · Kharkov University Bulletin Chemical Series
70. Size Effects on Aromaticity in Cyclo[ <i>n</i> ]Carbons: From Global π Delocalization to the Evolution of Double‐π (Anti)aromaticity
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71. Guidelines for Tuning the Excited State Hückel-Baird Hybrid Aromatic Character of Pro-Aromatic Quinoidal Compounds
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72. Reply to the Correspondence on “How Aromatic Are Molecular Nanorings? The Case of a Six‐Porphyrin Nanoring”**
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73. Möbius Aromaticity
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74. Theoretical study on effect of substituent on aromaticity of tetrazole ring
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75. Understanding the effects of building block rings of π electron-rich organic photocatalysts in CO2 transformation to amino acids
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76. Forcing Twisted 1,7‐Dibromoperylene Diimides to Flatten in the Solid State: What a Difference an Atom Makes
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77. Theoretical Exploration on the Aromaticity Regulation of Prophyrazine by (De)Protonation and (De)Hydrogenation
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78. DNA as a perfect quantum computer based on the quantum physics principle
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79. The σ+π dual aromaticity of typical bi‐tetrazole ring molecule TKX‐50
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80. Concentric dual π delocalisation and conflicting aromaticity in bowl-like B 56 cluster: an all-boron analogue of circumbiphenyl C 38 H 16
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81. How the Orientation of BN Units Influences the Aromaticity of Some Iminobora-Benzenes
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82. Tuning Antiaromaticity Through Meso ‐Substituent Orientation in Core‐Modified Isophlorins
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83. Assessing Aromaticity in Ions: Evaluating Induced Ring Current and UV–Vis Spectrum-Based Criteria
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84. Precise Manipulation on Effects of Framework Microenvironment in Covalent Triazine Frameworks for Efficient Photocatalytic C–H Thio/Selenocyanation
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96. Beyond Metal Sites: Global Aromatic Resonance as the Key Descriptor for Multi‐Atom Electrocatalysts
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100. Structural, Aromatic, Optical and Reactive Features of C12-(CO)n (n = 2, 4, 6): A DFT Study
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