THEORETICAL STUDY OF GLYCINE CONFORMERS | |
Ke, Hong-Wei( Hong Kong Univ Sci & Technol, Dept Chem) ; Rao, Li ; Xu, Xin ; Xu X(徐昕) ; Yan, Yi-Jing( Hong Kong Univ Sci & Technol, Dept Chem) | |
2008 | |
关键词 | Glycine conformer DFT MP2 PCM |
英文摘要 | Glycine conformers were investigated with three density functional theory (DFT) methods (B3LYP, PBE1PBE, X3LYP), and the second order Moller-Plesset perturbation theory (MP2) combined with basis sets of 6-31+ G*, aug-cc-pVDZ, and aug-cc-pVTZ. Solvation effects were considered by using polarizable continuum model. Results from B3LYP and X3LYP were in generally good agreement with those of MP2, while PBE1PBE was shown to be inferior for the description of conformational potential energy surfaces. Conformers Ip, IIp, IIn, IIIp, IIIn, and IVn were all found to be low-lying states within 2.0 kcal/mol, with Ip being the global minimum in gas phase. Solvation effects can significantly change the nature of the conformational surfaces of glycine. A proper description of conformational equilibrium demands for a good treatment of both longrange and short-range solute-solvent interactions.; National Natural Science Foundation of China [20525311, 20533030, 10774126, 20433030]; Ministry of Science and Technology [2004CB719902, 2007CB815206]; Research Grants Council of Hong Kong SAR Government |
语种 | 英语 |
出版者 | WORLD SCIENTIFIC PUBL CO PTE LTD |
内容类型 | 期刊论文 |
源URL | [http://dx.doi.org/doi:10.1142/S0219633608004192] ![]() |
专题 | 化学化工-已发表论文 |
推荐引用方式 GB/T 7714 | Ke, Hong-Wei,Rao, Li,Xu, Xin,et al. THEORETICAL STUDY OF GLYCINE CONFORMERS[J],2008. |
APA | Ke, Hong-Wei,Rao, Li,Xu, Xin,徐昕,&Yan, Yi-Jing.(2008).THEORETICAL STUDY OF GLYCINE CONFORMERS.. |
MLA | Ke, Hong-Wei,et al."THEORETICAL STUDY OF GLYCINE CONFORMERS".(2008). |
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