Abstract
An additive scheme for resolving average molecular electric dipole polarizabilities into atomic contributions, based on the acceleration gauge for the electric dipole, has been applied to a series of methyl and ethyl derivatives, CH3–X and CH3–CH2–X. Extended calculations have been carried out to test the reliability of the partition method. Gross atomic isotropic contributions have been evaluated for carbon, hydrogen, and heteroatoms, showing a good degree of transferability from molecule to molecule. The theoretical values of atomic polarizabilities can be used to predict fairly accurate average polarizabilities of higher homologous molecules in the series of X-substituted alkanes.
Highlights
If molecules are made up of atoms, as we can concisely state relying on a widespread reductionist attitude of chemists, a global molecular property can be thought of as a sum of corresponding atomic contributions
This idea was found empirically correct in a few cases, involving series of homologous molecules characterized by similar structure, e.g., geometrical parameters such as bond distances and bond angles, chemical and physical properties, etc
We could decide that a global molecular property can be basically resolved into contributions arising from different basins that can be expected to define atoms-inmolecules ala Bader
Summary
M. E. Zitto, M. C. Caputo, and M. B. Ferraroa) Departamento de Fısica. Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria. Pab. I, (1428) Buenos Aires, Argentina P. Lazzerettib) Dipartimento di Chimica dell’Universitadegli Studi di Modena e Reggio Emilia, Via Campi 183, 41100 Modena, ItalyReceived 13 November 2000; accepted 6 December 2000͒
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