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The mechanism of photochemical hydrogen atom transfer from an amine to a triplet nitro compound has been studied using monomethylamine and triplet nitromethane as an example. Two variants of the reaction have been considered: the transfer of hydrogen from the amino group and from the methyl group. The simulation has been carried out by quantum chemistry methods using the B2PLYP/cc-pVDZ functional...
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,...
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