Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5377211 | Chemical Physics | 2006 | 9 Pages |
Abstract
It is widely known that addition of a radical species to the sulfur atom of a reduced sulfur molecule results in formation of a two-center three-electron (2c-3e) bond, but relatively few investigations have been reported for the 2c-3e bond between the NO3 radical and a sulfur molecule. This article presents results of gas-phase DFT and ab initio investigations on the 2c-3e type adducts of the NO3 radical with reduced sulfur molecules. By using correlation consistent basis sets, geometry optimizations at the MP2 and BH&HLYP levels and single-point energy evaluations at the CCSD(T) level were carried out. Our estimates for the dissociation enthalpies (ÎH (298Â K)) of the 2c-3e S-O bonds in the NO3 radical adducts of the CH3SH, CH3SCH3, and CH3SSCH3 molecules are 7â¼10, 15â¼16, and 10â¼12Â kcal/mol, respectively, but our calculations suggest that the H2S molecule will not actually form a 2c-3e adduct with the NO3 radical.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Tadafumi Uchimaru, Seiji Tsuzuki, Masaaki Sugie, Kazuaki Tokuhashi, Akira Sekiya,