کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5377211 | 1504335 | 2006 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
A theoretical study on the strength of two-center three-electron bonds in the NO3 radical adducts of reduced sulfur molecules, H2S, CH3SH, CH3SCH3, and CH3SSCH3
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: A theoretical study on the strength of two-center three-electron bonds in the NO3 radical adducts of reduced sulfur molecules, H2S, CH3SH, CH3SCH3, and CH3SSCH3 A theoretical study on the strength of two-center three-electron bonds in the NO3 radical adducts of reduced sulfur molecules, H2S, CH3SH, CH3SCH3, and CH3SSCH3](/preview/png/5377211.png)
چکیده انگلیسی
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.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 324, Issues 2â3, 31 May 2006, Pages 465-473
Journal: Chemical Physics - Volume 324, Issues 2â3, 31 May 2006, Pages 465-473
نویسندگان
Tadafumi Uchimaru, Seiji Tsuzuki, Masaaki Sugie, Kazuaki Tokuhashi, Akira Sekiya,