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题名: Structure and property of glycine's derivatives bound by multications (H+, Li+, and Na+): A theoretical study
作者: Ai, HQ;  Bu, YX;  Han, KL
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2002-10-22
DOI: 10.1063/1.1481759
卷: 117, 期:16, 页:7593-7602
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Physics
英文摘要: The calculations using several different methods (B3P86, MP2, MP3, MP4SDQ, and CCSD) and basis sets [6-31G*, 6-31+G*, and 6-311+G(2df,2pd)] have been first performed for 15 glycine derivatives (one Gly-2H(+), one Gly-3H(+), five Gly-H+Li+ isomers, three Gly-H+Na+ isomers, three Gly-Li+Na+ isomers, and two Gly-2Na(+) isomers) formed by multications (H+, Li+ or Na+) and different active sites of a glycine molecule. These calculations yield accurate geometric structures, relative energies, bond energies, vibrational frequencies, infrared intensities, and charge distributions. The comparisons of relative energy for each isomer show that both Gly-2H(+) and Gly-3H(+) derived from the most stable neutral glycine hold the lowest energies among their respective corresponding isomers. For the Gly-2H(+), two protons are, respectively, bound to the amino nitrogen and the syn carbonyl oxygen of the most stable neutral glycine molecule. On the basis of the Gly-2H(+), the derivative Gly-3H(+) can be generated when the third proton binds to the hydroxyl oxygen. For five Gly-H+Li+ isomers, three Gly-H+Na+ isomers, three Gly-Li+Na+ isomers, and two Gly-2Na(+) isomers, each of their corresponding ground state possesses the structure with the heavier cation coordinated to carbonyl oxygen and the lighter one to the anti-amino nitrogen of another kinds of neutral glycine molecule. The bond energies first reveal that some of these derivatives must surmount an activation energy barrier in the course of some cation (proton) dissociating from it. The origin of these barriers are investigated and discussed. Finally characteristic frequency calculations imply that the study is very important in the search of the glycine derivatives by rotational spectroscopy, or for the identification of their isomers by their infrared bands. (C) 2002 American Institute of Physics.
关键词[WOS]: TANDEM MASS-SPECTROMETRY ;  COLLISION-INDUCED DISSOCIATION ;  ALKALI-METAL-IONS ;  ELECTRON CORRELATION-ENERGY ;  COUPLED-CLUSTER SINGLE ;  AB-INITIO CALCULATIONS ;  GAS-PHASE ;  AMINO-ACIDS ;  PERTURBATION-THEORY ;  ABINITIO COMPUTATIONS
语种: 英语
WOS记录号: WOS:000178483400020
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139059
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Shandong Univ, Inst Theoret Chem, Jinan 250100, Peoples R China
2.Qufu Normal Univ, Dept Chem, Qufu 273165, Peoples R China
3.Acad Sinica, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
Ai, HQ,Bu, YX,Han, KL. Structure and property of glycine's derivatives bound by multications (H+, Li+, and Na+): A theoretical study[J]. JOURNAL OF CHEMICAL PHYSICS,2002,117(16):7593-7602.
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