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Deprotonation and radicalization of glycine neutral structures
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
2008
DOI10.1002/poc.1278
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
关键词[WOS]GAS-PHASE ; AB-INITIO ; GASEOUS GLYCINE ; CONFORMERS ; RESIDUES ; LI+
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.
语种英语
WOS记录号WOS:000253286600005
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被引频次:10[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/141062
专题中国科学院大连化学物理研究所
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
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Yang, Gang,Zu, Yuangang,Zhou, Lijun. Deprotonation and radicalization of glycine neutral structures[J]. JOURNAL OF PHYSICAL ORGANIC CHEMISTRY,2008,21(1):34-40.
APA Yang, Gang,Zu, Yuangang,&Zhou, Lijun.(2008).Deprotonation and radicalization of glycine neutral structures.JOURNAL OF PHYSICAL ORGANIC CHEMISTRY,21(1),34-40.
MLA Yang, Gang,et al."Deprotonation and radicalization of glycine neutral structures".JOURNAL OF PHYSICAL ORGANIC CHEMISTRY 21.1(2008):34-40.
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