Subramanian, V. ; Chitra, K. ; Venkatesh, K. ; Sanker, S. ; Ramasami, T. (1997) Comparative study on the vibrational IR spectra of cytosine and thiocytosine by various semi-empirical quantum mechanical methods Chemical physics letters, 264 (1-2). pp. 92-100. ISSN 0009-2614
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Official URL: http://www.sciencedirect.com/science/article/pii/S...
Related URL: http://dx.doi.org/10.1016/S0009-2614(96)01307-3
Abstract
The vibrational IR spectra of two tautomers of cytosine (amino-hydroxy and amino-oxo forms) and thiocytosine (amino-thiol and amino-thione forms) and their dipole moments have been calculated using the MNDO, AM1 and PM3 methods and the results are compared with those calculated from ab initio and density functional theory (DFT) calculations. The ability of the semi-empirical methods to predict the vibrational frequencies have been probed.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier Science. |
| ID Code: | 107976 |
| Deposited On: | 01 Dec 2017 12:22 |
| Last Modified: | 01 Dec 2017 12:22 |
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