In-Plane Vibrational Modes of Guanine from an ab Initio MO Calculation
- 1 February 1985
- journal article
- research article
- Published by Oxford University Press (OUP) in Bulletin of the Chemical Society of Japan
- Vol. 58 (2) , 638-645
- https://doi.org/10.1246/bcsj.58.638
Abstract
Harmonic force constants, in-plane vibrational frequencies, and in-plane vibrational modes of guanine have been calculated by an ab initio 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, 9-15N2, guanine-1,3,amino-15N3 (at positions 1, 3 and amino), guanine-8-d (at position 8), guanine-1,9, amino-d4 (at amino and iminos), and guanine-d5. 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.Keywords
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