کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1410712 | 1501893 | 2007 | 4 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Investigation of the effects of ionic hydrogen bonds (COââ¯H-C and +N-Hâ¯âOC) in crystalline dl-proline by ab initio and DFT calculated NQR parameters
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
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چکیده انگلیسی
In this paper, we have calculated the nuclear quadrupole resonance (NQR) parameters of the quadrupole nuclei involved in the hydrogen bonds (COââ¯H-C and +N-Hâ¯âOC) in the monomer and pentameric cluster of dl-proline by HF and B3LYP methods and basis sets of 6-311+Gâ and 6-311++Gââ. These computations are performed on the basis of X-ray diffraction structural data of dl-proline. The results indicate that the calculations including hydrogen-bonding (HB) interactions (in pentamer) are in better agreement with the experimental data than those in which these interactions are neglected (in monomer). The quantum chemical calculations show that the intermolecular hydrogen-bonding interactions play an important role in determination of the NQR parameters of 14N, 2H of NH2+ group and 17O.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 846, Issues 1â3, 26 November 2007, Pages 119-122
Journal: Journal of Molecular Structure - Volume 846, Issues 1â3, 26 November 2007, Pages 119-122
نویسندگان
Sareh M. Nasseri, Nasser L. Hadipour, Ali Reza Mohebbi,