کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5418539 1506964 2007 10 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Conformational preferences of carbonic acid and its sulfur derivatives, H2C(X)O2−nSn(X = O/S; n = 0-2)
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Conformational preferences of carbonic acid and its sulfur derivatives, H2C(X)O2−nSn(X = O/S; n = 0-2)
چکیده انگلیسی
Ab initio calculations have been performed to investigate the conformational stability of the carbonic acid and its five possible sulfur derivatives, H2C(X)O2−nSn (X = O/S, n = 0-2). Transition states have been calculated for the interconversion of the different isomers by internal rotation or intramolecular proton transfer reactions. The structures and vibrational frequencies for the global and local minima as well as for the transition states were obtained at the MP2/6-311++G(3df, 3p) level, and energies were calculated at the QCISD(T)/6-311++G(3df, 3p) level. The natural bond orbital analysis method is used to rationalize the conformational preferences of the molecules in terms of the stabilizing orbital interactions of the nπ, and nσ lone pairs of oxygen and sulfur atoms with the OCX or SCX moiety.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 815, Issues 1–3, 1 August 2007, Pages 31-40
نویسندگان
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