Issue 23, 2012
From the journal:

CrystEngComm

O⋯π and O–H⋯π interactions: the first disclosure of the nature of 1,3,4-oxadiazol⋯aromatic contacts†

Li Wang,‡ae   Zhenfeng Zhang,‡*b   Yibo Wang,c   Yanbo Wud  and  Shengyong Zhang*a  

* Corresponding authors

a Department of Chemistry, School of Pharmacy, Fourth Military Medical University, Xian, P. R. China

b College of Chemistry and Chemical Engineering, Henan Normal University, Xinxiang 453007, P. R. China
E-mail: zzf5188@sohu.com
Fax: +86-373-3326336

c Department of Chemistry, Guizhou University, Key Laboratory of Guizhou High Performance Computational Chemistry, Guiyang 550025, P. R. China

d Institute of Molecular Science, Shanxi University, Taiyuan, Shanxi, P. R. China

e Department of Chemistry, School of Preclinical Medicine, Shanxi Medical University, 56 Xinjian, South Road, 030001 Tai Yuan, P. R. China

Abstract

A new type of O⋯π interaction has been found and is rationalized by Møller–Plesset second-order perturbation theory calculations. LMOEDA energy decomposition reveals that it is mainly dominated by electrostatic and dispersion components; the origin of the electrostatic component is illustrated by the molecular electrostatic potential.

Graphical abstract: O⋯π and O–H⋯π interactions: the first disclosure of the nature of 1,3,4-oxadiazol⋯aromatic contacts

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Article information

DOI
https://doi.org/10.1039/C2CE26224J
Article type
Communication
Submitted
31 Jul 2012
Accepted
12 Sep 2012
First published
13 Sep 2012

CrystEngComm, 2012,14, 7877-7881

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O⋯π and O–H⋯π interactions: the first disclosure of the nature of 1,3,4-oxadiazol⋯aromatic contacts

L. Wang, Z. Zhang, Y. Wang, Y. Wu and S. Zhang, CrystEngComm, 2012, 14, 7877 DOI: 10.1039/C2CE26224J

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