The influence of molecular structure on the change of the Arrhenius factor of gas-phase elimination of nitric acid from nitroalkanes

Abstract

The Arrhenius factor of gas-phase elimination of nitric acid from nitrocompounds was estimated. Asymmetric internal rotation was taken into account. To this end, an appropriate mathematical apparatus was developed. The geometry, transition state, rotation barriers and vibration frequencies were found by the density functional theory method B3LYP/6-31G(d) by means Gaussian 98 program. The influence of the molecular structure on the Arrhenius factor was considered. The reaction barriers were estimated theoretically. © 2007 Wiley Periodicals, Inc.