کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1238394 1495286 2007 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Vibrational spectra and ab initio analysis of tert-butyl, trimethylsilyl, trimethylgermyl, trimethylstannyl, and trimethylplumbyl derivatives of 3,3-dimethylcyclopropene
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
Vibrational spectra and ab initio analysis of tert-butyl, trimethylsilyl, trimethylgermyl, trimethylstannyl, and trimethylplumbyl derivatives of 3,3-dimethylcyclopropene
چکیده انگلیسی
The geometrical parameters and quantum mechanical force fields (QMFF's) of 3,3-dimethyl-1-(trimethylplumbyl)cyclopropene (I), 3,3-dimethyl-1-(t-butyl)cyclopropene (II), 3,3-dimethyl-1-(trimethylsilyl)cyclopropene (III), 3,3-dimethyl-1-(trimethylgermyl)cyclopropene (IV), and 3,3-dimethyl-1-(trimethylstannyl)cyclopropene (V) were calculated at the pseudopotential (HF/SDDAll) level. Analysis of the optimised geometrical parameters was performed. The set of scale factors for correction of the pseudopotential QMFF of III was determined using its earlier well-characterised vibrational spectrum. Transferral of the set of scale factors obtained for III to the QMFF's of I, II, IV and V was followed by calculation of the fundamental vibrational frequencies. Analysis of the results for these molecules revealed some peculiarities in the vibrational frequencies obtained at the pseudopotential level.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 67, Issues 3–4, July 2007, Pages 1094-1100
نویسندگان
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