Информационная система "Конференции"

Abstracts

Conducted numerical molecular-dynamic study of influence of temperature on the electronic structure of complexes an iron-, cobalt-, manganese- and nickelporphyrins with the molecule of oxygen, the molecule of oxides of nitrogen (II) and the atom of hydrogen in distal position and histidine in proximal. These complexes are the models of hemoprotein active center.

Atoms in the molecule do not base in equilibrium position, but vary near it. Their kinetic energy is increasing with a temperature that brings to increasing fluctuation amplitude. Therefore, scatter of values under the experimental determination of geometric parameters, stipulated by the influence of temperature, for lengths of chemical relationships can get to 7% and 8%, for valency angles to 4% and 5%, at temperatures 77K and 310K, accordingly.

Significant changing the energy of molecular conditions are occuring. This brings about the appearance or removing the degenerations molecular orbitals and to changing their symmetry. Last circumstance must bring about changing a reactionary ability of complexes.

Increasing a width of peaks in photoelectronic spectrums, stipulated by the influence of temperature, under 77K, must get to 9%, but under 310K to 10%. Analysis of partial density of conditions an valency area has shown that occur a significant changing the contributions atomic orbitalse in corresponding molecular orbitals. Consequently, is changed nature MO that also influences upon chemical reaction ability. Under the physiological temperature 310K occurs a changing the overlaying atomic orbitals metal and ligand. This brings chemical relationship Me-L about changing toughness of.

Note. Abstracts are published in author's edition

Mail to Webmaster

|Home Page| |English Part|

Go to Home