MINDO/3 and MNDO studies of some thio analogues of nucleic acid bases

Singh, Kamalendra ; Rai, D. K. ; Yadav, J. S. (1991) MINDO/3 and MNDO studies of some thio analogues of nucleic acid bases Journal of Molecular Structure: Theochem, 231 . pp. 103-107. ISSN 0166-1280

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Official URL: http://www.sciencedirect.com/science/article/pii/0...

Related URL: http://dx.doi.org/10.1016/0166-1280(91)85208-O

Abstract

The optimal geometry, dipole moments and ionization potentials have been computed for the molecules 2-thiouracil, 2-thiocytosine and 6-thioguanine using the MINDO/3 and MNDO procedures. The calculated geometry is in good agreement with X-ray results. The dipole moment is also seen to be well reported by the MNDO method in thiouracil. A relatively small value, less than 1 D, was obtained for 6-thioguanine.

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Deposited On:07 Sep 2011 05:23
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