Issue 25, 2010
From the journal:

Dalton Transactions

Competition between hydrogen and dihydrogen bonding: interaction of B2H6 with CH3OH and CHnX3−nOH derivatives

Abedien Zabardasti,*a   Ali Kakanejadifard,a   Akram-Alsadat Hoseinia  and  Mohammad Solimannejadb  

* Corresponding authors

a Department of Chemistry, Lorestan University, Khoramabad, Iran
E-mail: zabardasti.a@lu.ac.ir
Fax: +98-661-2200185
Tel: +98-661-2200185

b Quantum Chemistry Group, Department of Chemistry, Arak University, Arak, Iran

Abstract

Ab initio calculations were used to analyze the interactions between a molecule of B2H6 with CH3OH and CHnX3−nOH (X = F, Cl and n = 0,1,2) derivatives at the MP2/6-311++G(d,p) computational level. Interaction of B2H6 with CH3OH occurs through its bridged protons to form a hydrogen bond cluster. On the other hand, CHnX3−nOH molecules interact with B2H6 by a Ht⋯H dihydrogen bond along with a weak Hb⋯X interaction. The structures obtained have been analyzed with the atoms in molecules (AIMs) methodology. AIM calculations indicate van der Waal's interactions of X with Hb of B2H6. The stability of the clusters depends on the type and number of X derivatives.

Graphical abstract: Competition between hydrogen and dihydrogen bonding: interaction of B2H6 with CH3OH and CHnX3−nOH derivatives

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Article information

DOI
https://doi.org/10.1039/B925091C
Article type
Paper
Submitted
30 Nov 2009
Accepted
16 Apr 2010
First published
27 May 2010

Dalton Trans., 2010,39, 5918-5922

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Competition between hydrogen and dihydrogen bonding: interaction of B2H6 with CH3OH and CHnX3−nOH derivatives

A. Zabardasti, A. Kakanejadifard, A. Hoseini and M. Solimannejad, Dalton Trans., 2010, 39, 5918 DOI: 10.1039/B925091C

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