کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
9770342 1501945 2005 10 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
1H and 13C chemical shift calculations for 12-oxa-pentacyclo[6.2.1.16,9.02,7.02,10]dodeca-4-eno systems using GIAO method at different levels of theory
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آلی
پیش نمایش صفحه اول مقاله
1H and 13C chemical shift calculations for 12-oxa-pentacyclo[6.2.1.16,9.02,7.02,10]dodeca-4-eno systems using GIAO method at different levels of theory
چکیده انگلیسی
We present a comparison between the theoretical and experimental 1H and 13C chemical shifts of molecules 1-5. In order to compute the chemical shifts, it was necessary to calculate the geometric parameters for the cited alcohols considering in any case the level of theory used in the chemical shift treatment. Thus, RHF ab initio and DFT with at least 6-31G(d) basis sets were used. The geometry parameters of alcohol 1 compare well with X-ray data. The theoretical chemical shifts were obtained using the GIAO method in association with RHF ab initio and DFT levels of theory with at least 6-31G(d) basis sets. Associations with RHF ab initio geometry and DFT levels of theory for the GIAO calculations were also tested. This data set indicates that there are problems of geometric character in the calculation of the brominated vinylic system. On the other hand, the calculations for the nortricyclenic cycloropane ring are in good agreement with experimental findings.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 738, Issues 1–3, 14 March 2005, Pages 281-290
نویسندگان
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