کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
10557888 | 968932 | 2005 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Three-fold barrier and normal coordinate analyses of (trihalomethyl)sulfenyl halides CX3-SX (X = F and Cl)
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آنالیزی یا شیمی تجزیه
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چکیده انگلیسی
The structural stability of (trihalomethyl)sulfenyl halides CX3-SX (X is F and Cl) was investigated by DFT-B3LYP and ab initio MP2 calculations using 6-311 + G** basis set. Full energy optimizations were carried out from which the three-fold barrier about C-S bond was calculated to be about 3 kcal molâ1 in (trifluoromethyl)sulfenyl fluoride and (trifluoromethyl)sulfenyl chloride and about 6 kcal molâ1 in (trichloromethyl)sulfenyl fluoride and (trichloromethyl)sulfenyl chloride. The vibrational frequencies of the four molecules were computed at the DFT-B3LYP level and the vibrational assignments for the normal modes of the compounds in their ground state structure were made on the basis of normal coordinate calculations and reported experimental data.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 61, Issue 5, March 2005, Pages 967-974
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 61, Issue 5, March 2005, Pages 967-974
نویسندگان
Hassan M. Badawi,