ICCAS OpenIR
H2O-Coupled Proton Transfer Mechanism and Hydrogen Tunneling Effects in the Reaction of H2NCH2CN with H2O in the Interstellar Medium
Xu Si-Chuan1,2; Ma Li-Ying1; Bian Fu-Yong1; Shi Qiang2; Ge Mao-Fa2; Zhang Xing-Kang2
2009-11-01
Source PublicationACTA PHYSICO-CHIMICA SINICA
ISSN1000-6818
Volume25Issue:11Pages:2312-2318
AbstractThe 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.
KeywordH2nch2cn H2nch2c(Oh)Nh Interstellar Medium Amino Acid Origin Proton Transfer Hydrogen Tunneling
DOI10.3866/PKU.WHXB20091039
Indexed BySCI
Language英语
WOS IDWOS:000271957600023
PublisherPEKING UNIV PRESS
Citation statistics
Cited Times:7[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/67900
Collection中国科学院化学研究所
Corresponding AuthorXu Si-Chuan
Affiliation1.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
Recommended Citation
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.
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