Abstract
THE definitions currently used to classify chemical bonds (in terms of bond order, covalency versus ionicity and so forth) are derived from approximate theories1–3 and are often imprecise. Here we outline a first step towards a more rigorous means of classification based on topological analysis of local quantum-mechanical functions related to the Pauli exclusion principle. The local maxima of these functions define 'localization attractors', of which there are only three basic types: bonding, non-bonding and core. Bonding attractors lie between the core attractors (which themselves surround the atomic nuclei) and characterize the shared-electron interactions. The number of bond attractors is related to the bond multiplicity. The spatial organization of localization attractors provides a basis for a well-defined classification of bonds, allowing an absolute characterization of covalency versus ionicity to be obtained from observable properties such as electron densities.
This is a preview of subscription content, access via your institution
Access options
Subscribe to this journal
Receive 51 print issues and online access
$199.00 per year
only $3.90 per issue
Buy this article
- Purchase on Springer Link
- Instant access to full article PDF
Prices may be subject to local taxes which are calculated during checkout
Similar content being viewed by others
References
Lewis, G. N. Valence and the Structure of Atoms and Molecules (Dover, New York, 1966).
Kossel, A. Ann. Physik Chemie 49, 229–362 (1916).
Langmuir, I. J. Am. chem. Soc. 41, 868–934 (1919).
Pauling, L. The Nature of the Chemical Bond (Cornell Univ. Press, 1960).
Coulson, C. A. Valence (Clarendon Press, Oxford, 1952).
Thom, R. Stabilité Structurelle et Morphogénèse (Intereditions, Paris, 1972).
Palis, J. & Smale, S. Proc. 14th Symp. Pure Mathematics Global Analysis (eds Chern, S. S. & Smale, S.) 223–231 (American Mathematical Soc., Providence, 1970).
Abraham, R. & Marsden, J. E. Foundation of Mechanics 507–571 (Addison-Wesley, Redwood, 1987).
Bader, R. F. W. Atoms in Molecules: A Quantum Theory (Oxford Univ. Press, 1990).
Mezey, P. in Reviews in Computational Chemistry (eds Lipkowitz, K. B. & Boyd, D. B.) Vol. 1 (VCH, New York, 1990).
Gillespie, R. J. Molecular Geometry (van Nostrand, London, 1972).
Bader, R. F. W., Gillespie, R. J. & McDougall, P. J. J. Am. chem. Soc. 110, 7329–7336 (1988).
Artmann, K. Z. Naturf. 1, 426–432 (1946).
Lennard-Jones, J. Proc. R. Soc. A198, 1–13, 14–26 (1949).
Bader, R. F. W. & Stephens, M. E. J. Am. chem. Soc. 97, 7391–7399 (1975).
Luken, W. L. & Culberson, J. C. Int. J. quant. Chem. 16, 265–276 (1982).
Becke, A. D. & Edgecombe, K. E. J. chem. Phys. 92, 5397–5403 (1990).
Savin, A., Jepsen, J., Andersen, O. K., Preuss, H. & von Schnering, H. G. Angew. Chem. 31, 187–188 (1992).
Tal, Y. & Bader, R. F. W. Int. J. quant. Chem. S12, 153–168 (1978).
Levy, M. Proc. natn. Acad. Sci. U.S.A. 76, 6062–6065 (1979).
Massa, L., Goldberg, M., Frishberg, C., Boehme R. F. & La Placa, S. J. Phys. Rev. Lett. 55, 622–625 (1985).
Royer, A. Phys. Rev. Lett. 55, 2745–2748 (1985).
Daudel, R. Quantum Theory of the Chemical Bond (Reidel, Dordrecht. 1974).
Dovesi, R., Saunders, V. R. & Roetti, C. CRYSTAL 92 (Theoretical Chemistry Group, Univ. Turin & SERC Daresbury Laboratory, 1992).
Pepke, E., Murray, J., Lyons, J. & Hwu, T.-Z. SciAn (Supercomputer Computations Res. Inst., Florida State Univ., Tallahassee, Florida, 1993).
Author information
Authors and Affiliations
Rights and permissions
About this article
Cite this article
Silvi, B., Savin, A. Classification of chemical bonds based on topological analysis of electron localization functions. Nature 371, 683–686 (1994). https://doi.org/10.1038/371683a0
Received:
Accepted:
Issue Date:
DOI: https://doi.org/10.1038/371683a0
This article is cited by
-
First-Principles Calculation of CaO–Al2O3–CaF2 Slag
Metallurgical and Materials Transactions B (2024)
-
Study on growth, mechanical, optical, and topological properties of sodium p-nitrophenolate p-nitrophenol dihydrate single crystal
Journal of Materials Science: Materials in Electronics (2024)
-
Computational Study of Dehydrogenation Properties for Ce-Doped NaAlH4 Nanocrystal
Catalysis Letters (2024)
-
Revealing the cyclization selectivity in intramolecular [3 + 2] cycloaddition reactions of allenic nitrones from the molecular electron density theory perspective
Structural Chemistry (2024)
-
Structure-based screening of sp2 hybridized small donor bridges as donor: acceptor switches for optical and photovoltaic applications: DFT way
Journal of Molecular Modeling (2024)
Comments
By submitting a comment you agree to abide by our Terms and Community Guidelines. If you find something abusive or that does not comply with our terms or guidelines please flag it as inappropriate.
