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

quantum chemical investigation

A Quantum Chemical Substantiation of the Intermediate Nature and Regioselectivity of Homolytic Oxidative Coupling of L-cysteine

A quantum chemical substantiation of the intermediate (thiyl radical) nature and reaction regioselectivity (S,S-coupling) of the L-cysteine homolytic oxidative dimerization resulting by the L-cystine formation has been carried out. The electrostatic factor does not prevent the reaction occurrence.

Fragmentation Canals of Molecular Ions of GC-MS-Registered Components of Media of Shiitake Basidiomycete Submerged Cultivation in the Presence of Diacetophenonylselenide. Isomerization of Dihydrofurans and Their Cation Radicals

The molecular ions fragmentation canals of substances registered by means of the GC-MS method in the media of Lentinula edodes (shiitake) basidiomycete submerged cultivation in the presence of diacetophenonylselenide have been substantiated. At the B3LYP/6-311++G(3df,3pd) and UB3LYP/6-311++G(3df,3pd) level, involving the NBO analysis and the R. F. W. Bader’s «Atoms in Molecules» quantum theory (QTAIM), isomeric transformations of dihydrofurans have been considered.

Structure of Hydroperoxide Anion from the Viewpoint of Quantum Chemistry

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.