Transition Pathways of Hydrogen Bond Exchanging Reaction in Pure Water

doi:10.6023/A1106211

Acta Chimica Sinica ›› 2012, Vol. 70 ›› Issue (03): 265-271.DOI: 10.6023/A1106211 Previous Articles Next Articles

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纯水溶液中的氢键交换反应路径

张霞^a, 张强^a, 赵东霞^b

a 渤海大学化学化工与食品安全学院锦州 121000;
b 辽宁师范大学化学化工学院大连 116029

投稿日期:2011-06-21 修回日期:2011-08-09 发布日期:2011-10-06
通讯作者: 张强 E-mail:zhangqiang@bhu.edu.cn
基金资助:
国家自然科学基金(No. 20873055)资助项目.

Transition Pathways of Hydrogen Bond Exchanging Reaction in Pure Water

Zhang Xia^a, Zhang Qiang^a, Zhao Dongxia^b

a Institute of Chemistry, Chemical Engineering and Food Safety, Bohai University, Jinzhou 121000;
b Institute of Chemistry and Chemical Engineering, Liaoning Normal University, Dalian 116029

Received:2011-06-21 Revised:2011-08-09 Published:2011-10-06
Supported by:
Project supported by the National Natural Science Foundation of China (No. 20873055).

Hydrogen bond (H-bond) kinetic of pure water was explored extensively by molecular dynamic simulations. The non-H-bond configuration should be considered as a transition state with a short lifetime scale of 0.1～0.2 ps. Two types of transition states were found, by which the H-bond exchanging reactions took place. Distortion of one H-bond stimulates the H-bond exchanging reaction with the water molecule in the first coordination shell by path 1. Elongation of one H-bond stimulates the H-bond exchanging reaction with the water molecule in the second coordination shell by path 2. The possibility of two paths in the process of H-bond exchange varies with the temperature. The H-bond exchanging events usually take place between the over-coordinated and under-coordinated H-bond acceptors, as well as a proper geometric configurations required. The H-bond exchanging reactions play a key role in the translational and rotational motions of water molecules.

Key words: hydrogen bond exchanging reaction, molecular dynamic simulation, transition state, hydrogen bond lifetime

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Zhang Xia, Zhang Qiang, Zhao Dongxia. Transition Pathways of Hydrogen Bond Exchanging Reaction in Pure Water[J]. Acta Chimica Sinica, 2012, 70(03): 265-271.

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纯水溶液中的氢键交换反应路径

Transition Pathways of Hydrogen Bond Exchanging Reaction in Pure Water

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