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.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier Science. |
| ID Code: | 59583 |
| Deposited On: | 07 Sep 2011 05:23 |
| Last Modified: | 07 Sep 2011 05:23 |
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