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题名: Deprotonation and radicalization of glycine neutral structures
作者: Yang, Gang1, 2;  Zu, Yuangang1;  Zhou, Lijun1
关键词: ab initio calculations ;  deprotonation energy ;  conformational analysis ;  population ;  radical stabilization energy
刊名: JOURNAL OF PHYSICAL ORGANIC CHEMISTRY
发表日期: 2008
DOI: 10.1002/poc.1278
卷: 21, 期:1, 页:34-40
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Organic ;  Chemistry, Physical
研究领域[WOS]: Chemistry
英文摘要: Ab initio calculations at MP2/6-311++G(dp) theoretical level were performed to study the deprotonation and radicalization processes of 13 glycine neutral structures (A. G. Csaszar, J. Am. Chem. Soc. 1992; 114: 9568). The deprotonation processes to glycine neutral structures take place at the carboxylic sites instead of alpha-C or amido sites. Two carboxylic deprotonated structures were obtained with the deprotonation energies calculated within the range of 1413.27-1460.03kJ.mol(-1), which are consistent with the experimental results. However, the radicalization processes will take place at the alpha-C rather than carboxylic O or amido sites, agreeing with the experimental results. Seven alpha-C radicals were obtained with the radical stabilization energies calculated within the range of 44.87-111.78kJ.mol(-1). The population analyses revealed that the main conformations of the neutral or radical state are constituted by several stable structures, that is, the other structures can be excluded from the future considerations and thus save computational resources. Copyright (C) 2007 John Wiley & Sons, Ltd.
关键词[WOS]: GAS-PHASE ;  AB-INITIO ;  GASEOUS GLYCINE ;  CONFORMERS ;  RESIDUES ;  LI+
语种: 英语
WOS记录号: WOS:000253286600005
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/141062
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.NE Forestry Univ, Minist Educ, Key Lab Forest Plant Ecol, Harbin 150040, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian 116023, Peoples R China

Recommended Citation:
Yang, Gang,Zu, Yuangang,Zhou, Lijun. Deprotonation and radicalization of glycine neutral structures[J]. JOURNAL OF PHYSICAL ORGANIC CHEMISTRY,2008,21(1):34-40.
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