H2O-Coupled Proton Transfer Mechanism and Hydrogen Tunneling Effects in the Reaction of H2NCH2CN with H2O in the Interstellar Medium
文献类型：期刊论文
| 作者 | Xu Si-Chuan1,2; Ma Li-Ying1; Bian Fu-Yong1; Shi Qiang2; Ge Mao-Fa2; Zhang Xing-Kang2 |
| 刊名 | ACTA PHYSICO-CHIMICA SINICA
 |
| 出版日期 | 2009-11-01 |
| 卷号 | 25期号:11页码:2312-2318 |
| 关键词 | H2nch2cn H2nch2c(Oh)Nh Interstellar Medium Amino Acid Origin Proton Transfer Hydrogen Tunneling |
| ISSN号 | 1000-6818 |
| DOI | 10.3866/PKU.WHXB20091039 |
| 英文摘要 | The reaction H2NCH2CN + H2O -> H2NCH2C(OH)NH is an important reaction related to the formation of glycine in the interstellar medium (ISM) and the origin of amino acids in early Earth. This reaction in the gas phase proceeds slowly and this is confirmed by its energy barrier of 254.7 kJ . mol(-1) as determined at the MP2/6-311+(d,p) level without considering hydrogen tunneling in the ISM. On icy grain surfaces in the ISM, however, its reactivity may be enhanced by H2O catalytic reactions. The reaction of H2NCH2CN with (H2O)(3) is optimal as two H2O molecules act as a catalyst with reducing the activation energy by 77.5 kJ . mol(-1) and the activation free energy by 70.9 kJ . mol(-1). A proton moves in a concerted way through a hydrogen bonded bridge. Quantum hydrogen tunneling is a crucial pathway for this reaction to proceed and was investigated using the small curvature tunneling (SCT) approximation and canonical variational transition state theory (CVT). At 50 K, rate constant k(SCT/CVT) is 1.86x10(-23) cm(3) . molecule(-1) . s(-1), which demonstrates that the reaction is feasible by a hydrogen tunneling mechanism in the ISM. These results may support the theory that the origin of amino acids is from the materials of the Earth itself. |
| 语种 | 英语 |
| WOS记录号 | WOS:000271957600023 |
| 出版者 | PEKING UNIV PRESS |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/67899]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Xu Si-Chuan |
| 作者单位 | 1.Yunnan Univ, Coll Chem Sci & Technol, Key Lab Med Chem Nat Resource Yunnan Univ, Lab Origin Life,Minist Educ, Kunming 650091, Peoples R China 2.Chinese Acad Sci, State Key Lab Struct Chem Unstable & Stable Speci, Inst Chem, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China |
| 推荐引用方式 GB/T 7714 | Xu Si-Chuan,Ma Li-Ying,Bian Fu-Yong,et al. H2O-Coupled Proton Transfer Mechanism and Hydrogen Tunneling Effects in the Reaction of H2NCH2CN with H2O in the Interstellar Medium[J]. ACTA PHYSICO-CHIMICA SINICA,2009,25(11):2312-2318. |
| APA | Xu Si-Chuan,Ma Li-Ying,Bian Fu-Yong,Shi Qiang,Ge Mao-Fa,&Zhang Xing-Kang.(2009).H2O-Coupled Proton Transfer Mechanism and Hydrogen Tunneling Effects in the Reaction of H2NCH2CN with H2O in the Interstellar Medium.ACTA PHYSICO-CHIMICA SINICA,25(11),2312-2318. |
| MLA | Xu Si-Chuan,et al."H2O-Coupled Proton Transfer Mechanism and Hydrogen Tunneling Effects in the Reaction of H2NCH2CN with H2O in the Interstellar Medium".ACTA PHYSICO-CHIMICA SINICA 25.11(2009):2312-2318. |
入库方式： OAI收割
来源：化学研究所
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