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Determination of force fields for nucleic acid bases. use of the ultraviolet resonance Raman intensities to check the vibrational assignments

✍ Scribed by P. Lagant; G. Vergoten; W. L. Peticolas

Publisher: John Wiley and Sons
Year: 1999
Tongue: English
Weight: 82 KB
Volume: 30
Category: Article
ISSN: 0377-0486
DOI: 10.1002/(sici)1097-4555(199911)30:11<1001::aid-jrs430>3.0.co;2-4

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✦ Synopsis

The vibrational properties of some nucleic acid bases were investigated by normal coordinate analyses. To check the validity of a particular force field, the resonance Raman intensities were calculated using molecular orbital calculations and the determination of changes in bond orders occurring during the first lowest lying electronic transitions. The molecules 1-methyluracil, 1-methylthymine and 1-methylcytosine were studied as models for pyrimidic rings and the molecule 9-methylguanine was taken as a model for the puric base. An approximate method for determining the relative resonance Raman intensities using the properties of the A term part of the scattering tensor was used in conjunction with the fitting of the vibrational wavenumbers. It is shown that the present method may be used with relative caution to obtain a unique set of force constants.

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