کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1407126 | 1501888 | 2008 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
HeI photoelectron spectroscopy and quantum chemical investigation on trichloromethanesulfenyl benzoate, C6H5C(O)OSCCl3
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: HeI photoelectron spectroscopy and quantum chemical investigation on trichloromethanesulfenyl benzoate, C6H5C(O)OSCCl3 HeI photoelectron spectroscopy and quantum chemical investigation on trichloromethanesulfenyl benzoate, C6H5C(O)OSCCl3](/preview/png/1407126.png)
چکیده انگلیسی
Trichloromethanesulfenyl benzoate, C6H5C(O)OSCCl3 was prepared in the gas phase through gas-solid heterogeneous reaction between CCl3SCl vapor and powdered C6H5C(O)OAg. The electronic structure of C6H5C(O)OSCCl3 has been studied by photoelectron spectroscopy (PES), together with quantum chemical calculations. The S-O bond length (rSO) and the torsional angle around S-O bond (δCSOC) of the gauche conformer are determined to be 1.691 Ã
and 104.4° at the MP2/6-311++G(d,p) level, respectively. The first vertical ionization energy of C6H5C(O)OSCCl3 is 9.46 eV, as revealed by PES. The ionization process of the first ionization potential comes from the Ï orbital at benzene ring.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 875, Issues 1â3, 17 March 2008, Pages 400-405
Journal: Journal of Molecular Structure - Volume 875, Issues 1â3, 17 March 2008, Pages 400-405
نویسندگان
Lin Du, Li Yao, Mao-Fa Ge, Dian-Xun Wang,