Taft equation in the light of NBO computations. Introduction of a novel polar computational substituent constant scale Ïqâ for alkyl groups

Article ID	Journal	Published Year	Pages	File Type
5394801	Computational and Theoretical Chemistry	2012	7 Pages	PDF

Abstract

âº NBO computations on the polar/steric character of the Taft polar Ïâ constant. âº Verification that Taft Ïâ(alkyl) is not a mere steric parameter. âº The tedious experimental procedure for determination of Ïâ values can be avoided. âº New computational Ïqâ substituent constant scale is presented.

Keywords

steric effect NBO analysis

Related Topics

Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry

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Taft equation in the light of NBO computations. Introduction of a novel polar computational substituent constant scale Ïqâ for alkyl groups

Authors

Kari Neuvonen, Helmi Neuvonen, Andreas Koch, Erich Kleinpeter,