| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 9575346 | Chemical Physics | 2005 | 8 Pages |
Abstract
The photophysical properties of trifluoromethyl sulfur pentafluoride (SF5CF3) are investigated with the HF, MP2, CIS, CC2, and TDDFT electronic structure theory methods. The potential-energy surface of the nearly degenerate pair of the lowest excited singlet states is found to be repulsive for stretching of the C-S and S-F bonds. The implications of these theoretical findings for the photophysical reactivity and photostability of the title compound in the atmosphere are discussed.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
PaweÅ Masiak, Andrzej L. Sobolewski,