Étude théorique des liaisons intermoléculaires par “transfert de charge”. III. la liaison azote … chlore

Abstract

A theoretical study of the intermolecular bond N … ClCl has been carried out in the following complexes: amine-chlorine, pyridine-chlorine, nitrile-chlorine. and molecular nitrogen-chlorine. Calculations were performed by Roothaan's method using the computer program GAUSSIAN-70 with an STO-3G basis set. The theoretical results are used to show the existence of stable complexes and to define their characteristics. Heats of formation are generally small. Moreover the charge transfer towards halogen is very weak compared with the polarization of the chlorine molecule. The theoretical results are in good agreement with available experimental results.