کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5391227 | 1505173 | 2006 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
A theoretical study of α- and β-d-glucopyranose conformations by the density functional theory
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
A theoretical investigation of stable conformations of d-glucopyranose was carried out using the density functional theory (DFT). Solvation effects were also evaluated with polarization continuum model (PCM) calculations. The 6-311++G(2d,2p) basis sets were appropriate. The estimated populations of gg, gt, and tg hydroxylmethyl rotamers were 53, 46, and 1 for α-d-glucopyranose and 48, 51, and 1 for β-d-glucopyranose. Estimated ratios of α- to β-anomers were 26 and 74, respectively. These populations are in good agreement with the NMR experiments. The first calculations of the vibrational circular dichroism (VCD) spectra of d-glucopyranose were also performed.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics Letters - Volume 419, Issues 4â6, 26 February 2006, Pages 326-332
Journal: Chemical Physics Letters - Volume 419, Issues 4â6, 26 February 2006, Pages 326-332
نویسندگان
Nobuaki Miura, Tohru Taniguchi, Kenji Monde, Shin-Ichiro Nishimura,