QUANTUM-MECHANICAL STUDY OF NUCLEIC ACID BASE CATIONS
Abstract
With the aim to study spectroscopic properties of nucleic acid base cations electronic-excited states (EES) energy calculations of four guanine cations, three adenine cations and its dications were performed by using of two versions of CNDO/S method. Results of these calculations were compared with experimental ones for cation forms of such bases to be studied formerly. This comparison shows enough good agreement between experimental EES energies and calculated ones. The calculations predict positions of the first UV absorption bands for adenine, guanine and cytosine cation forms which experimental results are absent till present time. These calculations, in particular, predict a blue shift of cytosine 07H cation UV absorption spectrum relatively neutral form spectrum. A red shift of N3H-, 01 OH- and N7H enol guanine cations, adenine N3H and N7H cations UV absorption spectrum is predicted, also.
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2.Благой Ю. П., Галкин В. Л., Гладченко Г. О., Корнилова С. В., Сорокин В.А., Шкорбатов А. Г. Металлокомплексы нуклеиновых кислот в растворах. Киев: Наук.думка, 1991. 272 с.
3.Hug W., Tinoco I. //JACS. 1973.v.95.p.2803-2819.
4.Желтовский H.B., Данилов В.И. // Биофизика.1974.Т.19. с. 784-792.
5. Maranon J., Sorrarrain O. М. //Z.Naturforsch. 1977.v.32c,N7-8.p.657-669
6.Бородавкин А. В.,Будовский Э. И., Морозов Ю. В., Савин Ф. А., Симукова H.A. Молекулярная биология. Москва: Итоги науки и техники, 1977.Т. 14.228с.
7.Куприевич В. А., Шрамко О. В. //Успехи квантовой химии и квантовой биологии. ч. 1.Киев:1980. с.205-210.
8.Тулуб A.A., Семенов С.Г.,Рапопорт А.Л. //Хим. физика. 1985.T.4,N1. с. 25-29.
9.Petke J. D., Maggiore G. M.,Christoffersen R. E. //J. Amer.Chern. Soc.-1990.v.112,N14.p.5452-
5460.
10.Colominas C, Luque F. J., and Orozco M. // JACS . 1996. v.118. p.6811-6821.
11.Florian J., Baumruk V., Leszczynski J. // J.Phys.Chem. 1996. v.100, N13. p. 5578-5589.
12.Полуэмпирические методы расчета электронной структуры.Т.2./ под ред. Дж. Сигала -М.:Мир,1980.371с.
13.Щембелов Г.А., Устынюк H.A. Квантовохимические методы расчета молекул - М.: Химия, 1980. 255с.
14. М.Баранов В.И., Савин Ф.А., Грибов Л.А. Программа расчета электронно-колебательных спектров многоатомных молекул. М.:Наука, 1983.192с.
15.Del Bene J., Jaffe H.H. //J.Chem. Phys.1968.v.48, N4.p.1807-1813.
16.Brayan R. F. ,Tomita Ken-Ichi. //Acta Cryst.1962. v.15. p.1180-1182.
17.Gueron M., Eisinger J., Shulman R. // J. Chem. Phys. 1967. v.47. p. 4077-4091.
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