کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9591324 | 1507013 | 2005 | 18 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Molecular orbital computations on lipids: an ab initio exploratory study on the conformations of glycerol and its fluorine congeners
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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![عکس صفحه اول مقاله: Molecular orbital computations on lipids: an ab initio exploratory study on the conformations of glycerol and its fluorine congeners Molecular orbital computations on lipids: an ab initio exploratory study on the conformations of glycerol and its fluorine congeners](/preview/png/9591324.png)
چکیده انگلیسی
In order to characterize the set of topologically probable glycerol-3-phosphate backbone conformers, ab initio calculations were performed on glycerol as a preliminary study. Ab initio calculations were also completed for selected congeners of glycerol, such as 1,2-difluoro-3-hydroxylpropane and 1,2,3-trifluoropropane, in order to model the effects of changing electron densities on the glycerol-3-phosphate backbone geometry. The results show that conformations having intramolecular hydrogen bonds have a lower relative energy. The O-H stretching frequencies computed in different glycerol conformations were largely dependent on Ïi and Ïi backbone dihedrals.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 722, Issues 1â3, 2 May 2005, Pages 79-96
Journal: Journal of Molecular Structure: THEOCHEM - Volume 722, Issues 1â3, 2 May 2005, Pages 79-96
نویسندگان
Jacqueline M.S. Law, Szilard N. Fejer, David H. Setiadi, Gregory A. Chass, Bela Viskolcz,