DFT Treatment of Hydrazine - Nitroform Interaction

Abstract

In the present study, interaction of hydrazine and nitroform (trinitromethane) has been investigated via some models within the constraints of density functional theory at the level of B3LYP/6-311++G(d,p). The data have revealed that the electronic stability order of the models is 3>1>2>5>4 where model-3 is a cyclic one. The others are acyclic and some of them are ion-pair models. Some geometrical, physico chemical and quantum chemical data have been obtained and discussed. The results, overall, indicate that the interaction between the hydrazine and nitroform in the salt form is not ion-pair type, but the hydrogen of nitroform prefers to be linked to carbon atom, thus some sort of nonbonding interactions occur.