✦ LIBER ✦

Fast calculation of π-electron charge densities in organic molecules: Non-condensed compounds

✍ Scribed by Ivan P. Bangov; Kimito Funatsu; Carlos A.Del Carpio; Shin-ichi Sasaki

Publisher: Elsevier Science
Year: 1995
Tongue: English
Weight: 747 KB
Volume: 314
Category: Article
ISSN: 0003-2670
DOI: 10.1016/0003-2670(95)00222-l

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✦ Synopsis

A novel approach to fast computation of r-electron charges in non-condensed conjugated systems is described. The conjugated parts of the molecular structure are regarded as formed of simple rings (annulenes) and chains (polyenes) and their molecular orbital (MO) energies and eigenvectors are given with simple analytical expressions. The nature of the different atoms within the structure are further characterized by employing the perturbation MO theory. The reliability of the charges is tested by correlations with 13C nuclear magnetic resonance chemical shifts.

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