Predicting the cation–π binding of substituted benzenes: energy decomposition calculations and the development of a cation–π substituent constant

Author:

Wireduaah Selina123,Parker Trent M.123,Bagwill Christina123,Kirkpatrick Charles C.123,Lewis Michael123

Affiliation:

1. Department of Chemistry

2. Saint Louis University

3. St. Louis, USA

Abstract

This work proposes a new substituent constant,Π+, to describe cation–π binding using computational methods at the MP2(full)/6-311++G** level of theory with Symmetry Adapted Perturbation Theory (SAPT) calculations on selected cation–π complexes.

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemical Engineering,General Chemistry

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