| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1406157 | Journal of Molecular Structure | 2013 | 8 Pages |
Abstract
⺠The results show that the azide group lies in a nonlinear conformation. ⺠The azide group also has an anti conformation with respect to both; the hydroxyl group and the thymine ring. ⺠The calculated frequencies for AZT have been scaled by 0.984, 0.964, 0.959 and 0.952 for BLYP, B3LYP, B3PW91 and MPW1PW91methods respectively. ⺠The vibrations arises due to atomic displacements of more than one fragments have been also considered and discussed. ⺠B3LYP method is found to be more near than other methods as compared to experimental one.
Related Topics
Physical Sciences and Engineering
Chemistry
Organic Chemistry
Authors
Nivedita Jain, Santosh Prabhakar, R.A. Singh,