Equilibrium geometry and vibrational frequencies of the 1 : 2 van der waals complexes between methyl chloride and hydrogen chloride

Abstract

The equilibrium geometry, relative stability and vibrational frequencies for the 1 : 2 van der Waals complexes between CH₃Cl and HCl have been investigated using MP2/6-31 + G**ab initio calculations. The results are used to interpret the IR spectrum of the 1 : 2 complex observed in solutions of CD₃Cl–HCl mixtures dissolved in liquefied argon, and show that in these solutions the chain complex CD₃Cl · HCl · HCl is formed.