The DOI matches its Crossref record; 49 of the 49 references it cites were found in a registry or an index.
The physical basis of the hard/soft acid/base principle
Abstract
The dependence of molecular properties on the chemical hardness is explored. As the chemical hardness of a molecule increases, its size and polarizability typically decrease and its charge and electronegativity typically increase. On the basis of these properties, the interaction energy between hard and soft acids and bases is quantified, and the physical basis of the global and local hard/soft acid/base (HSAB) principles is elucidated.
Overview
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Integrity signals
Registry
Cites
Statistics
Verification
Claims the paper makes
The claims and statistics of this paper haven’t been checked yet.
Run the check — free, no account needed. It reads the open-access text and checks the sources it cites.
Self-check
Percentages, sums and reported differences re-computed from the paper’s own numbers.
The self-check needs the paper’s full text.
Citations
Cites
Bader, R. F. W. (1990) · Clarendon Press eBooks · Cited by 12,942
Atoms in Molecules: A Quantum Theory
Bader, R. F. W. (1990) · doi:10.1093/oso/9780198551683.001.0001 · Cited by 12,659
Pearson, R. G. (1963) · Journal of the American Chemical Society · doi:10.1021/ja00905a001 · Cited by 10,475
Absolute hardness: companion parameter to absolute electronegativity
Parr, R. G., & Pearson, R. G. (1983) · Journal of the American Chemical Society · doi:10.1021/ja00364a005 · Cited by 7,910
Parr, R. G., Szentpály, L. V., & Liu, S. (1999) · Journal of the American Chemical Society · doi:10.1021/ja983494x · Cited by 7,465
Conceptual Density Functional Theory
Geerlings, P., De Proft, F., & Langenaeker, W. (2003) · Chemical Reviews · doi:10.1021/cr990029p · Cited by 5,296
A Simplification of the Hartree-Fock Method
Slater, J. C. (1951) · Physical Review · doi:10.1103/physrev.81.385 · Cited by 4,584
Density functional approach to the frontier-electron theory of chemical reactivity
Parr, R. G., & Yang, W. (1984) · Journal of the American Chemical Society · doi:10.1021/ja00326a036 · Cited by 3,660
Electronegativity: The density functional viewpoint
Parr, R. G., Donnelly, R. A., Levy, M., & Palke, W. E. (1978) · The Journal of Chemical Physics · doi:10.1063/1.436185 · Cited by 3,404
Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy
Perdew, J. P., Parr, R. G., Levy, M., & Balduz, J. L. (1982) · Physical Review Letters · doi:10.1103/physrevlett.49.1691 · Cited by 3,019
Thermal Properties of the Inhomogeneous Electron Gas
Mermin, N. D. (1965) · Physical Review · doi:10.1103/physrev.137.a1441 · Cited by 2,782
Hard and soft acids and bases, HSAB, part 1: Fundamental principles
Pearson, R. G. (1968) · Journal of Chemical Education · doi:10.1021/ed045p581 · Cited by 2,511
Mulliken, R. S. (1934) · The Journal of Chemical Physics · doi:10.1063/1.1749394 · Cited by 1,920
Chattaraj, P. K., Sarkar, U., & Roy, D. R. (2006) · Chemical Reviews · doi:10.1021/cr040109f · Cited by 1,670
Recent advances in the concept of hard and soft acids and bases
Pearson, R. G. (1987) · Journal of Chemical Education · doi:10.1021/ed064p561 · Cited by 1,410
Chemical Bonds and Bond Energy
(1976) · Physical Chemistry · doi:10.1016/b978-0-12-618060-2.x5001-8 · Cited by 1,267
Density-Functional Theory of the Electronic Structure of Molecules
Parr, R. G., & Yang, W. (1995) · Annual Review of Physical Chemistry · doi:10.1146/annurev.pc.46.100195.003413 · Cited by 1,142
Hard and soft acids and bases, HSAB, part II: Underlying theories
Pearson, R. G. (1968) · Journal of Chemical Education · doi:10.1021/ed045p643 · Cited by 1,063
Pearson, R. G. (1966) · Science · doi:10.1126/science.151.3707.172 · Cited by 979
Ayers, P. W., & Parr, R. G. (2000) · Journal of the American Chemical Society · doi:10.1021/ja9924039 · Cited by 934
Self-citationApplication of the Principle of Hard and Soft Acids and Bases to Organic Chemistry
Pearson, R. G., & Songstad, J. (1967) · Journal of the American Chemical Society · doi:10.1021/ja00984a014 · Cited by 906
Classical Electrodynamics: From Image Charges to the Photon Mass and Magnetic Monopoles
Lacava, F. (2022) · Undergraduate Lecture Notes in Physics · doi:10.1007/978-3-031-05099-2 · Cited by 895
An Interpretation of Bond Lengths and a Classification of Bonds
Sanderson, R. T. (1951) · Science · doi:10.1126/science.114.2973.670 · Cited by 801
The exact calculation of long-range forces between atoms by perturbation theory
Dalgarno, A., & Lewis, J. T. (1955) · Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences · doi:10.1098/rspa.1955.0246 · Cited by 748
Electron density, Kohn–Sham frontier orbitals, and Fukui functions
Yang, W., Parr, R. G., & Pucci, R. (1984) · The Journal of Chemical Physics · doi:10.1063/1.447964 · Cited by 533
Perturbative perspectives on the chemical reaction prediction problem
Ayers, P. W., Anderson, J. S. M., & Bartolotti, L. J. (2005) · International Journal of Quantum Chemistry · doi:10.1002/qua.20307 · Cited by 512
Self-citationYang, W., Zhang, Y., & Ayers, P. W. (2000) · Physical Review Letters · doi:10.1103/physrevlett.84.5172 · Cited by 446
Self-citationBerkowitz, M., & Parr, R. G. (1988) · The Journal of Chemical Physics · doi:10.1063/1.454034 · Cited by 435
What Is an Atom in a Molecule?
Parr, R. G., Ayers, P. W., & Nalewajski, R. F. (2005) · The Journal of Physical Chemistry A · doi:10.1021/jp0404596 · Cited by 414
Self-citationGround-state correlation energies for two- to ten-electron atomic ions
Davidson, E. R., Hagstrom, S. A., Chakravorty, S. J., Umar, V. M., & Fischer, C. F. (1991) · Physical Review A · doi:10.1103/physreva.44.7071 · Cited by 388
Information theory, atoms in molecules, and molecular similarity
Nalewajski, R. F., & Parr, R. G. (2000) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.97.16.8879 · Cited by 380
Elucidating the hard/soft acid/base principle: A perspective based on half-reactions
Ayers, P. W., Parr, R. G., & Pearson, R. G. (2006) · The Journal of Chemical Physics · doi:10.1063/1.2196882 · Cited by 371
Self-citationOn the concept of local hardness in chemistry
Berkowitz, M. L., Ghosh, S. K., & Parr, R. G. (1985) · Journal of the American Chemical Society · doi:10.1021/ja00310a011 · Cited by 329
The Hard and Soft Acids and Bases Principle: An Atoms in Molecules Viewpoint
Gázquez, J. L., & Méndez, F. (1994) · The Journal of Physical Chemistry · doi:10.1021/j100068a018 · Cited by 324
Perspective on “Density functional approach to the frontier-electron theory of chemical reactivity”
Ayers, P. W., & Levy, M. (2000) · Theoretical Chemistry Accounts · doi:10.1007/978-3-662-10421-7_59 · Cited by 304
Self-citationAtomic polarizability and electronegativity
Nagle, J. K. (1990) · Journal of the American Chemical Society · doi:10.1021/ja00168a019 · Cited by 302
An elementary derivation of the hard/soft-acid/base principle
Ayers, P. W. (2005) · The Journal of Chemical Physics · doi:10.1063/1.1897374 · Cited by 255
Self-citationMaximum Chemical and Physical Hardness
Pearson, R. G. (1999) · Journal of Chemical Education · doi:10.1021/ed076p267 · Cited by 249
Ayers, P. W., & Parr, R. G. (2001) · Journal of the American Chemical Society · doi:10.1021/ja002966g · Cited by 222
Self-citationA classical fluid-like approach to the density-functional formalism of many-electron systems
Ghosh, S. K., & Berkowitz, M. (1985) · The Journal of Chemical Physics · doi:10.1063/1.449846 · Cited by 195
Electrostatic effects in interactions between hard (soft) acids and bases
Nalewajski, R. F. (1984) · Journal of the American Chemical Society · doi:10.1021/ja00316a020 · Cited by 195
Is the Fukui Function a Right Descriptor of Hard−Hard Interactions?
Melin, J., Aparicio, F., Subramanian, V., Galvan, M. E., & Chattaraj, P. K. (2004) · The Journal of Physical Chemistry A · doi:10.1021/jp037674r · Cited by 150
The maximum hardness principle implies the hard/soft acid/base rule
Chattaraj, P. K., & Ayers, P. W. (2005) · The Journal of Chemical Physics · doi:10.1063/1.2011395 · Cited by 116
Self-citationOn the Density Functional Relationship between Static Dipole Polarizability and Global Softness
Simón‐Manso, Y., & Fuentealba, P. (1998) · The Journal of Physical Chemistry A · doi:10.1021/jp972733k · Cited by 114
An Example Where Orbital Relaxation Is an Important Contribution to the Fukui Function
Bartolotti, L. J., & Ayers, P. W. (2005) · The Journal of Physical Chemistry A · doi:10.1021/jp0462207 · Cited by 100
Self-citationThe concept of pressure in density functional theory
Bartolotti, L. J., & Parr, R. G. (1980) · The Journal of Chemical Physics · doi:10.1063/1.439358 · Cited by 76
The Hard and Soft Acids and Bases Principle
Gázquez, J. L. (1997) · The Journal of Physical Chemistry A · doi:10.1021/jp970643+ · Cited by 67
New relation between hardness and compressibility of minerals
Yang, W., Parr, R. G., & Uytterhoeven, L. (1987) · Physics and Chemistry of Minerals · doi:10.1007/bf00308783 · Cited by 54
Bond Energies and Hardness Differences
Gázquez, J. L. (1997) · The Journal of Physical Chemistry A · doi:10.1021/jp971933t · Cited by 49
Metadata
- Authors
- Ayers, P. W.
- Venue
- Faraday Discuss.
- Publisher
- Royal Society of Chemistry (RSC)
- Published
- 2007
- Volume
- 135
- Pages
- 161-190
- ISSN
- 1359-6640 (ISSN-L)
- 1364-5498
- OpenAlex
- W2017340129
- Cited by
- 419
- References
- 49
- FWCI
- 11.38
- Type
- journal article
- Language
- en
- Open access
- closed
About these checks
Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
Statistics and arithmetic are recomputed, not judged.
Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.
What counts as a claim ›How we measure confidence ›How we check this ›
Are you an author, or do you see a problem with this page? Request a review
Data sources
Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.