| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5381361 | Chemical Physics Letters | 2014 | 6 Pages |
Abstract
- Reaction of 8-oxoguanine with carbonate radical anion has been investigated.
- This is the first theoretical study of this problem.
- Role of the solvent medium used in experiments is critically evaluated.
- Three DFT functionals (B3LYP, M06-2X, WB97XD) and two basis sets have been used.
- The IEF-PCM model has been used to treat solvent effect.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Amarjeet Yadav, P.C. Mishra,