Quantum-Chemical Study of the Oxidative Ability of Nitro Compounds Using Decomposition of Some Simple Amines in the Presence of Triplet Nitromethane as an Example

Abstract

The photooxidation of amines with triplet nitromethane has been studied using the uB3LYP/6-311g* method. The activation energies for hydrogen atom abstraction from ammonia and the amino group of methylamine or aniline have been found to be 14.1, 4.9, and 6.3 kJ mol⁻¹, respectively. Details of the hydrogen atom transfer mechanism have been studied, the structures of transition complexes have been revealed, and noncovalent interaction energies have been evaluated in terms of the theory of atoms in molecules.