Predicting the cation–π binding of substituted benzenes: energy decomposition calculations and the development of a cation–π substituent constant-Reference-Cited by-同舟云学术

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

Published:2014 Issue:107 Volume:4 Page:62061-62070
ISSN:2046-2069
Container-title:RSC Adv.
language:en
Short-container-title:RSC Adv.

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

Link

http://pubs.rsc.org/en/content/articlepdf/2014/RA/C4RA08638D

Reference34 articles.

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2. Lariat Ether Receptor Systems Show Experimental Evidence for Alkali Metal Cation−π Interactions

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4. Atomic Structure of Acetylcholinesterase from Torpedo californica : A Prototypic Acetylcholine-Binding Protein

5. Rational Design of Minimal Artificial Diels–Alderases Based on the Copper(II) Cation–Aromatic π Attractive Interaction

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