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Citation: XU Si-Chuan, MA Li-Ying, BIAN Fu-Yong, SHI Qiang, GE Mao-Fa, ZHANG Xing-Kang. 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. doi: 10.3866/PKU.WHXB20091039 shu

H₂O-Coupled Proton Transfer Mechanism and Hydrogen Tunneling Effects in the Reaction of H₂NCH₂CN with H₂O in the Interstellar Medium

1.
Key Laboratory of Medicinal Chemistry of Natural Resource (Yunnan University), Ministry of Education, College of Chemical Science and Technology, Laboratory on the Origin of Life, Yunnan University, Kunming 650091, P. R. China

Received Date: 4 May 2009
Available Online: 14 September 2009

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 H2Ocatalytic reactions. The reaction of H2NCH2CNwith (H2O)3 is optimal as two H2Omolecules 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 kSCT/CVT is 1.86×10-23 cm3·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 fromthe materials of the Earth itself.
- H2NCH2CN,
- H2NCH2C(OH)NH,
- Interstellar medium,
- Amino acid origin,
- Proton transfer,
- Hydrogen tunneling
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H2O-Coupled Proton Transfer Mechanism and Hydrogen Tunneling Effects in the Reaction of H2NCH2CN with H2O in the Interstellar Medium

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通讯作者: 陈斌, bchen63@163.com

H₂O-Coupled Proton Transfer Mechanism and Hydrogen Tunneling Effects in the Reaction of H₂NCH₂CN with H₂O in the Interstellar Medium