In-plane vibrational modes of guanine from an ab initio MO calculation.
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概要
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Harmonic force constants, in-plane vibrational frequencies, and in-plane vibrational modes of guanine have been calculated by an ab <I>initio</I> MO method. The force constants were calculated by the use of an energy gradient method with STO-3G basis set, and then they were corrected into "4-31G force constants" by the scaling factors given by us previously for the case of uracil. The corrected set of force constants could reproduce the observed frequencies of guanine, guanine-7, 9-<SUP>15</SUP><I>N</I><SUB>2</SUB>, guanine-1,3,<I>amino</I>-<SUP>15</SUP><I>N</I><SUB>3</SUB> (at positions 1, 3 and amino), guanine-8-<I>d</I> (at position 8), guanine-1,9, <I>amino</I>-d<SUB>4</SUB> (at amino and iminos), and guanine-d<SUB>5</SUB>. The calculated vibrational modes could also account for the results of earlier experiments on infrared and Raman spectra of guanine residues in 5′-GMP and other nucleotides.
- 公益社団法人 日本化学会の論文
著者
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MOROKUMA Keiji
Institute for Molecular Science
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Tsuboi Masamichi
Faculty Of Pharmaceutical Sciences University Of Tokyo
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TSUBOI MASAMICHI
Faculty of Pharmaceutical Sciences, University of Tokyo
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Kato Shigeki
Institute for Molecular Science
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Nishimura Yoshifumi
Faculty of Parmaceutical Sciences, The University of Tokyo
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Tsuboi Masamichi
Faculty of Parmaceutical Sciences, The University of Tokyo
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