NBO-анализ

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.

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.

Higher fungi – basidiomycetes play significant role as food and biological subjects for establishing the regularities of the living systems’ operation, development and response to the different-nature effectors impact. Insufficient activity of the living organisms’ antioxidant system interfering the ability of overcoming the negative consequences of oxidative stress (excessive level of free radicals in cells) is believed to be a reason for the organisms aging and death.