Computational evaluation of σI and σR substituent constants

  • Cheshmedzhieva D
  • Ilieva S
  • Galabov B
  • 2

    Readers

    Mendeley users who have this article in their library.
  • 10

    Citations

    Citations of this article.

Abstract

A computational approach for the evaluation of σI and σR substituent constants is outlined. It is based on correlations between theoretically evaluated electrostatic potential at nuclei (EPN) values for the carbon atoms (VC) in substituted benzene and bicyclo[2,2,2]octane derivatives containing the same polar group at position 1. Theoretical computations at B3LYP/6-311+G(2d,2p) level were performed. Quite satisfactory correlations linking σI and σR constants and quantities derived from the respective VC values in the two series of molecules were obtained. The obtained equations provide a simple and meaningful approach for theoretical evaluation of σI and σR constants. The method is applicable also to polysubstituted and polynuclear aromatic hydrocarbons. © 2010 Elsevier B.V. All rights reserved.

Author-supplied keywords

  • Electrostatic potential at nuclei (EPN)
  • Substituent constants
  • σI and σR constants

Get free article suggestions today

Mendeley saves you time finding and organizing research

Sign up here
Already have an account ?Sign in

Find this document

Authors

Cite this document

Choose a citation style from the tabs below

Save time finding and organizing research with Mendeley

Sign up for free