کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1407725 | 1501922 | 2006 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Gas phase structure of ((fluoroformyl)imido)sulfuryl difluoride, FC(O)NS(O)F2
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
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چکیده انگلیسی
The geometric structure and conformational properties of gaseous ((fluoroformyl)imido) sulfuryl difluoride, FC(O)NS(O)F2, was investigated by gas electron diffraction (GED) and quantum chemical methods (MP2 and B3LYP with 6-31G(d) and 6-311+G(2df) basis sets). In combination with earlier reported infrared spectra, the GED study results in a mixture of at least three conformers, 71(10)% syn(NS)-syn(N-C), 14(8)% anti(NS)-syn(N-C) and 15(5)% syn(NS)-anti(N-C). Syn(NS) or anti(NS) implies synperiplanar or anticlinal orientation of the FC(O) group with respect to the SF2 bisector and syn(N-C) or anti(N-C) implies synperiplanar or antiperiplanar orientation of the CO bond with respect to the NS bond. The anti(NS)-anti(N-C) conformer has not been observed, but a small amount (<5%) cannot be excluded. These conformational properties are well reproduced by quantum chemical calculations with small basis sets and the geometric parameters are reproduced satisfactorily with large basis sets.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 789, Issues 1â3, 22 May 2006, Pages 152-156
Journal: Journal of Molecular Structure - Volume 789, Issues 1â3, 22 May 2006, Pages 152-156
نویسندگان
Norma L. Robles, Edgardo H. Cutin, Heinz Oberhammer,