How the Substituent Effect Influences À-Electron Delocalisation in the Ring of Reactants in the Reaction Defining the Hammett Substituent Constants Ãm and Ãp

How the Substituent Effect Influences À-Electron Delocalisation in the Ring of Reactants in the Reaction Defining the Hammett Substituent Constants Ãm and Ãp

Abstract: Application of the geometry (HOMA, EN, GEO) and magnetism based (NICS, NICS(1)) indices of aromaticity to optimised geometry of the ring in 12 meta – and 12 para – substituted benzoic acids and their anions by use of DFT computations at B3LYP/6-311+G(d,p) level has shown a very l...

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Bibliographic Details
Main Authors: Michał K. Cyrański, Beata T. Stępień, Tadeusz M. Krygowski
Format: Article
Language:English
Published: MDPI AG 2005-01-01
Series:International Journal of Molecular Sciences
Subjects:
Substituent effect
À-electron delocalisation
Hammett substituent constants
ab initio calculations
Online Access:http://www.mdpi.com/1422-0067/6/1/45/

Internet

http://www.mdpi.com/1422-0067/6/1/45/

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