Deprotonation and radicalization of glycine neutral structures
文献类型：期刊论文
| 作者 | Yang, Gang1,2; Zu, Yuangang1; Zhou, Lijun1 |
| 刊名 | journal of physical organic chemistry
 |
| 出版日期 | 2008 |
| 卷号 | 21期号:1页码:34-40 |
| 关键词 | ab initio calculations deprotonation energy conformational analysis population radical stabilization energy |
| 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. |
| 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+ |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000253286600005 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/141062]  |
| 专题 | 大连化学物理研究所_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 |
| 推荐引用方式 GB/T 7714 | 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. |
入库方式： OAI收割
来源：大连化学物理研究所
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