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
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آلی
پیش نمایش صفحه اول مقاله
Gas phase structure of ((fluoroformyl)imido)sulfuryl difluoride, FC(O)NS(O)F2
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 1–3, 22 May 2006, Pages 152-156
نویسندگان
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