کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9590704 | 1507001 | 2005 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Density functional theory study of the hydrogen bonding interaction of 1:1 complexes of formamide with cysteine
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Density functional theory study of the hydrogen bonding interaction of 1:1 complexes of formamide with cysteine Density functional theory study of the hydrogen bonding interaction of 1:1 complexes of formamide with cysteine](/preview/png/9590704.png)
چکیده انگلیسی
The hydrogen bonding of 1:1 complexes formed between formamide and cysteine molecules has been completely studied in the present paper using density functional theory (DFT), second-order Moller-Plesset Perturbation (MP2) method and the Hartree-Fock (HF) method at varied basis set levels from 6-31g to 6-31+g(d). Nine reasonable geometries on the potential energy hypersurface of formamide and cysteine system are considered with the global minimum, eight of them are cyclic double-hydrogen bonded structures and only one is single-hydrogen bonded structure. 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 756, Issues 1â3, 9 December 2005, Pages 143-149
Journal: Journal of Molecular Structure: THEOCHEM - Volume 756, Issues 1â3, 9 December 2005, Pages 143-149
نویسندگان
Gang Zhao, Chunsheng Duan, Zhengyu Zhou, Qunyan Wu, Jinfeng Lu,