| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5381673 | Chemical Physics Letters | 2013 | 5 Pages |
Abstract
- Theoretical study of the extremely small barrier of the SH rotation of thiophenol.
- The performance of MP2, CASSCF(12,11), and DFT (B3LYP, HTCH and ÏB97X-D) methods.
- The planar conformer is the stationary structure of both the S0 and the S1 states.
- The spectroscopic properties of the S1 electronic state are obtained at first.
- The barrier of -SH rotation of the S1 state is also very small: 1.89Â kcal/mol.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Heechol Choi, Young Choon Park, Yoon Sup Lee, Heesun An, Kyoung Koo Baeck,