Effect of Aluminum on Nitroform - A DFT Study

Abstract

Trinitromethane (nitroform, NF) is an interesting substance. It acts as an oxidizer and forms salts/salt-like materials. In the present study, nitroform and aluminum interaction has been investigated within the limitations of density functional theory at the level of unrestricted B3LYP/6-311++G(d,p). The composites having formula of NF+Al and NF+2Al are considered. Since aluminum has an unpaired electron in the ground state, various multiplicities arise for the composites of present interest. Some geometrical, physico chemical, quantum chemical and spectral data have been obtained and discussed. The results indicate that the interaction between aluminum and nitroform is moderate in the case of NF+Al(d) which (has doublet multiplicity) and only some bond angle and length distortions happen. In the case of NF+2Al(s) composite, drastic effect of aluminum atom results in C-NO2 bond rupture of nitroform. On the other hand, the triplet state of NF+2Al, (NF+2Al(t)) perturbations caused by the aluminum is also moderate. In each case the aluminum atom acquires partial positive charge.