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

Abstract

Ab initio calculations were used to analyze the interactions between a molecule of B(2)H(6) with CH(3)OH and CH(n)X(3-n)OH (X = F, Cl and n = 0,1,2) derivatives at the MP2/6-311++G(d,p) computational level. Interaction of B(2)H(6) with CH(3)OH occurs through its bridged protons to form a hydrogen bond cluster. On the other hand, CH(n)X(3-n)OH molecules interact with B(2)H(6) by a H(t)...H dihydrogen bond along with a weak H(b)...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 H(b) of B(2)H(6). The stability of the clusters depends on the type and number of X derivatives.