Abstract
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. Complexation in pre- and postreaction complexes has been shown in terms of the theory of atoms in molecules. The profiles of potential energy surface of the reactions have been constructed. It has been concluded that the reaction of hydrogen transfer from the methyl group is energetically more favorable. It has been established that a strong hydrogen-bonded complex is formed during the reaction.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
