Issue 2, 2017

Exploiting directional long range secondary forces for regulating electrostatics-dominated noncovalent interactions

Abstract

It has been well established that long range secondary electrostatic interactions (SEIs) have a significant effect on the stability of supramolecular complexes. However, general rules for exploiting SEIs in the rational design of diverse supramolecular complexes have been difficult to obtain. In this work, we outline a quantum chemical approach for understanding the strength of electrostatic interactions. This approach is seen to provide excellent correlation between the electrostatic force and the binding energy between two partners in hydrogen-bonded complexes, as well as that between two ions in ion-pair complexes. Furthermore, we illustrate how the understanding of the binding allows for the rational design of new complexes where the association constant between the two partners can be increased or decreased, as desired, by several orders of magnitude. Hence, the current work showcases a general, simple and powerful method of understanding and exploiting long range secondary electrostatic interactions.

Graphical abstract: Exploiting directional long range secondary forces for regulating electrostatics-dominated noncovalent interactions

Supplementary files

Article information

Article type
Edge Article
Submitted
15 Aug 2016
Accepted
10 Oct 2016
First published
11 Oct 2016
This article is Open Access

All publication charges for this article have been paid for by the Royal Society of Chemistry
Creative Commons BY license

Chem. Sci., 2017,8, 1378-1390

Exploiting directional long range secondary forces for regulating electrostatics-dominated noncovalent interactions

M. K. Tiwari and K. Vanka, Chem. Sci., 2017, 8, 1378 DOI: 10.1039/C6SC03642B

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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