CASPIAN JOURNAL
MANAGEMENT AND HIGH TECHNOLOGIES
Structural and Dynamic Models of Hydroxycytosine
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Read | Elkin Mikhail D., Smirnov Vladimir V., Dzhalmukhambetova Yelena A., Alykova Olga M., Gaysina Alfiya R., Kolomin Valentin I., Ravcheeva Natalya A. Structural and Dynamic Models of Hydroxycytosine // Caspian journal : management and high technologies. — 2013. — №1. — pp. 102-111. |
Elkin Mikhail D. - D.Sc. (Physics and Mathematics), Professor, Astrakhan State University, 20a Tatishchev St., Astrakhan, 414056, Russian Federation, phone 8 (8512) 61-08-84, elkinmd@mail.ru
Smirnov Vladimir V. - Ph.D. (Physics and Mathematics), Associate Professor, Astrakhan State University, 20a Tatishchev St., Astrakhan, 414056, Russian Federation, phone 8 (8512) 61-08-84, elkinmd@mail.ru
Dzhalmukhambetova Yelena A. - Ph.D. (Physics and Mathematics), Associate Professor, Astrakhan State University, 20a Tatishchev St., Astrakhan, 414056, Russian Federation, phone 8 (8512) 61-08-84, elena_jalm@mail.ru
Alykova Olga M. - Ph.D. (Pedagogics), Associate Professor, Astrakhan State University, 20a Tatishchev St., Astrakhan, 414056, Russian Federation, phone 8 (8512) 61-08-84, e-mail: elkinmd@mail.ru, kof@aspu.ru
Gaysina Alfiya R. - Assistant, Astrakhan State University, 20a Tatishchev St., Astrakhan, 414056, Russian Federation, phone 8 (8512) 61-08-84, gaisinaalfiya@mail.ru
Kolomin Valentin I. - D.Sc. (Pedagogics), Professor, Astrakhan State University, 20a Tatishchev St., Astrakhan, 414056, Russian Federation, phone 8 (8512) 61-08-84, kof@aspu.ru
Ravcheeva Natalya A. - undergraduate student, Astrakhan State University, 20a Tatishchev St., Astrakhan, 414056, Russian Federation, phone 8 (8512) 61-08-84, kof@aspu.ru
The article states that cytosine refers to the nitrogenous bases of nucleic acids, and that its compounds exist in different tautomeric forms. One of these, the critique relates, is hydroxycytosine, which replaces a fragmented С=О hydroxyl group of ОН. The study – conducted within the framework of the DFT/b3LYP method of density functional with regard to anharmonic fluctuations – presents the results of model calculations on the structure and range of possible tautomers of monomer and dimer hydroxycytosine. According to the results, the values for geometric parameters of valence bonds and bond angle pyrimidine rings could only be determined by this type of tautomer. The document indicates that the view conformer defines the value of the valence angle A(NCO) as A(NCN). The most intensive bands were in the range above 1000 cm-1. They were interpreted as the vibrations of valence bonds (Q) and valence angles (?) in six-member aromatic pyrimidine rings, and the deformation vibrations of CH (?), NH (?NH and ?NH’). The blueprint says that a specific tautomer can be used to identify conformers, when the intensity of their respective bands increases and when their possible shift reaches approximately 50 cm-1. In conclusion, the commentary notes that the available data and the nature of the manifestations of the valence vibrations of relations of the ОН hydroxyl fragment are in ’potential’ agreement.
Key words: cytosine,hydroxycytosine,dimer,vibrational spectra,molecular spectra,IR spectra,anharmonicity of vibration,adiabatic potential,force constants