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Russian
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Article
UDC:
544.431.5, 541.124
Quantum-chemical Research of the Mechanism of Reaction of an Acylating Butylmethylamine by Propionyl Chloride in the Presence of Lithium Hydride
Autors:
Altuchov Sergey P., Senior Research Assistant, Federal State Gvernment Istitutions «Central Research and Testing Institute»
Nelga Igor Al., Senior Research Assistant, Federal State Gvernment Istitutions «Central Research and Testing Institute»
Medvetsky Igor V., Senior Research Assistant, Federal State Gvernment Istitutions «Central Research and Testing Institute»
Komissarenko Sergey A., Senior Research Assistant, Federal State Gvernment Istitutions «Central Research and Testing Institute»
Aparkin Alexey M., Senior Research Assistant, Federal State Gvernment Istitutions «Central Research and Testing Institute»
Belousov Evgeniy B., Senior Research Assistant, Federal State Gvernment Istitutions «Central Research and Testing Institute»
Abstract:
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.
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Reference:
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