DFT

At the B3LYP/6-311++G(d,p) level of theory, involving the NBO analysis, the spatial and electronic structure of the pyrene molecule, tripaflavin cation, eosin monoanion and dianion has been computed. The results obtained will offer a framework for interpreting the peculiarities of the above species solid-phase fluorescence.

In living nature, of significance is lipid peroxidation caused by highly- reactive oxygen-containing species. Hydroperoxide anion –OOH represents a protolytic kind of hydrogen peroxide H2O2 – one of active forms of oxygen, – and a precursor of hydroperoxyradical •OOH – another one. The work is aimed at the investigation of spa- tial and electronic structure of hydroperoxide anion.

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.