کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9590618 | 1507000 | 2005 | 10 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Study of the hydrogen bonding interaction of 1:1 complexes of serine with formamide using density functional theory
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The hydrogen bonding of 1:1 complexes formed between formamide and serine molecules has been completely investigated in the present study using density functional theory (DFT) method at varied basis set levels from 6-31G to 6-311++G(d,p). Fifteen reasonable geometries on the potential energy hypersurface of formamide and serine system are considered with the global minimum, 13 of them are cyclic double-hydrogen bonded structures and the other two are one-hydrogen bonded structures. The optimized geometric parameters and interaction energies for various isomers at different levels are estimated. The infrared spectrum frequencies, IR intensities and the vibrational frequency shifts are reported.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 757, Issues 1â3, 30 December 2005, Pages 9-18
Journal: Journal of Molecular Structure: THEOCHEM - Volume 757, Issues 1â3, 30 December 2005, Pages 9-18
نویسندگان
Qun-yan Wu, Hui Zhang, Zheng-yu Zhou, Jin-feng Lu, Gang Zhao,