A comparative ab initio study of some molecular systems based on hydrazine and formamide

Abstract

A series of ab initio calculations has been performed on formamide and its hydrogen bonded dimer, s-diformylhydrazine, s-dimethylhydrazine and hydrazine. All systems were assumed planar. The CO, CN and NN bond lengths were optimized in all cases, in order to study the changes of these bonds with variations in the environment. Gross atomic populations and force constants were also considered, and in some calculations the effect of basis enlargements was studied. Significant changes were found in the formamide unit upon dimerization via hydrogen bonds or a NN bond. And, also, a systematic variation was found for the NN bond by going from hydrazine via dimethylhydrazine to diformylhydrazine. The results of this study indicate that the effect of substitution within the framework used is well simulated by ab initio calculations.