کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5419041 | 1506965 | 2007 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Conformational equilibria of citral
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
The conformational behavior of citral was examined by NMR spectroscopy and DFT calculations wherein s-trans conformations were found to dominate over s-cis conformations based on temperature-dependent vicinal and through-space couplings and the calculations. The amount of s-cis conformation present, however, is non-negligible. The coupling constants were also calculated with a good correlation with the experiments, with an exception that too low a value for vicinal coupling of the s-trans conformer of the conjugated CH-CHO system was predicted. According to DFT, the most stable structure is an E-s-trans conformer which is 2.0Â kJÂ molâ1 more stable than the most stable Z-s-trans conformer, i.e. E-citral is slightly more stable than Z-citral.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 814, Issues 1â3, 15 July 2007, Pages 33-41
Journal: Journal of Molecular Structure: THEOCHEM - Volume 814, Issues 1â3, 15 July 2007, Pages 33-41
نویسندگان
Jouni Pihlasalo, Karel D. Klika, Dmitry Yu. Murzin, Ville Nieminen,