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• W2011283962 abstract "Abstract A comparative analysis of electron density distributions derived from ab initio MO calculations was carried out for substituted ethylenes, substituted benzenes, 4-substituted styrenes, 4-substituted β,β-difluorostyrenes, and ions of allyl and trimethylenemethyl types. Changes in the atomic effective charges due to substitution or due to a direct variation in the number of electrons within a system were considered. Linear relationships were found between the π and σ components of the charge changes on an unsaturated carbon atom of a carbon chain. The regression coefficients proved to be negative. The regularities were found to be invariant with respect to both the level of ab initio calculation (3G, 4-31G, 6-31G, 6-31G∗∗ and 6-311++G∗∗) and the definition of the atomic charge (Bader's criterion or the Mulliken approach). Data from ab initio MO calculations reported in the literature were used." @default.
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• W2011283962 date "1993-08-01" @default.
• W2011283962 modified "2023-09-27" @default.
• W2011283962 title "On some features of electron density distributions in unsaturated hydrocarbons" @default.
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• W2011283962 doi "https://doi.org/10.1016/0166-1280(93)87186-h" @default.
• W2011283962 hasPublicationYear "1993" @default.
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