Izvestiya of Saratov University.
ISSN 1816-9775 (Print)
ISSN 2541-8971 (Online)

the reaction mechanism

Quantum-chemical Research of the Mechanism of Reaction of an Acylating Butylmethylamine by Propionyl Chloride in the Presence of Lithium Hydride

In this paper is presented quantum-chemical research of the mechanism of reaction of an acylating butylmethylamine by propionyl chloride in the presence of lithium hydride. The estimate of two basic synthetic paths of an acylating butylmethylamine is made. Prereactionary complexes, transient states and reaction products are computed in program PRIRODA by a density functional theory (DFT) in approximation PBE and basis L1. Activation energies of reactions are computed.