Abstract
Accurate ab initio calculations of purely electronic wave functions of molecules have given some grounds for doubting that privileged regions of molecules suggested by electron density maps and population analyses coincide with the traditional chemical bonds. This remark might lead to the surprising conclusion that the chemical bond is ‘an arbitrary concept and can be defined in as many ways as one wishes’ [1]; a conclusion resulting from having chosen to ignore that a chemical bond is not just a feature of the electron density at the equilibrium geometry. The concepts of bond and valency permit the prediction of the number of isomers of a molecule (say, a paraffin), its approximate geometry, dipole moment, frequencies of vibration, heats of formation. To a chemist, isomers differing by the topology of bonds are clearly distinct molecules, as is illustrated by the example of benzene I, Dewar’s benzene II, prismane III.
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Del Re, G. (1976). Localization, Bonds, and Physical Models of Molecular Reality. In: Chalvet, O., Daudel, R., Diner, S., Malrieu, J.P. (eds) Localization and Delocalization in Quantum Chemistry. Localization and Delocalization in Quantum Chemistry, vol 2. Springer, Dordrecht. https://doi.org/10.1007/978-94-010-1456-4_9
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DOI: https://doi.org/10.1007/978-94-010-1456-4_9
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