A Study on the π Bond of Benzene and Hydrogen Chloride Interaction

We applied ab initio theoretical studies on the complex of C6H6 and n(HCl), formed by X-H center dot center dot center dot pi bond complexes. First, the monomers and complex were optimized at the MP2/cc-pVTZ level. Then, we regulated the BSSE and calculated the binding energy of different systems at the same level with the correction of BSSE by using counterpoise method at the MP2/aug-cc-p VTZ level. The results demonstrated that C6H6 center dot center dot center dot n HCl (n = 1 to 12), with increasing hydrogen chloride number, the binding energy of complex present in the overall increasing trend, however, the pi bond of C6H6 center dot center dot center dot(HCl)(n) at least interact to 12 hydrogen chloride to formation of X-H center dot center dot center dot pi bond complexes.