کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9590723 | 1507020 | 2005 | 4 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Infrared and Raman spectra, conformational stability, ab initio calculations of structure, and vibrational assignment of α and β glucose
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
α and β Glucose anomers were studied by using density functional/ab initio calculations in vacuum and in the presence of a solvent (water). Calculations in a continuum medium, using the Onsager reaction field model, suggest that α glucose is energetically most stable than β anomer in aqueous solution according with the experimentally reported. We also calculated the vibrational frequencies and optimal geometries for both glucose anomers, showing differences between them, depending on the medium around the molecule. The vibrational frequencies calculated are compared with experimental results obtaining very good agreement.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 714, Issues 2â3, 14 February 2005, Pages 143-146
Journal: Journal of Molecular Structure: THEOCHEM - Volume 714, Issues 2â3, 14 February 2005, Pages 143-146
نویسندگان
C. Araujo-Andrade, Facundo Ruiz, J.R. MartÃnez-Mendoza, H. Terrones,