Hydrogen Bond Cooperative Effect in Single Cage Water Clusters

doi:10.14102/j.cnki.0254-5861.2011-2563

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摘要: In this paper, DFT method was used to study the relative stability of hydrogen bonding networks of numerous 512, 51262 and 435663 water cluster isomers. Herein we introduced an optimized six-digit definition to characterize diverse sub-grouped hydrogen bonds to consider the cooperative effect of the nearest and next-nearest neighbor water molecules. There are totally 74 kinds of sub-grouped hydrogen bonds in cage hydrate clusters, and these energies can be obtained by iterative calculations. This improvement effectively explains some regularity contained in hydrogen bonding cooperative effect. In general, donor or acceptor fragment sharing identical value of three independent digits usually performs poor cooperative effect, indicating that the existence of those same-digital-array fragments is the necessary condition to judge poor cooperative effect. Vice versa, the existence of different-digital-array is also the necessary condition to judge strong cooperative effect.

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	胡晓敏
	余雨田
	陈思宇
	雷鸣
	蒲敏
	杨作银

关键词: sub-grouped hydrogen bond, cooperative effect, water cluster, nearest neighbor, next-nearest neighbor

Abstract:In this paper, DFT method was used to study the relative stability of hydrogen bonding networks of numerous 512, 51262 and 435663 water cluster isomers. Herein we introduced an optimized six-digit definition to characterize diverse sub-grouped hydrogen bonds to consider the cooperative effect of the nearest and next-nearest neighbor water molecules. There are totally 74 kinds of sub-grouped hydrogen bonds in cage hydrate clusters, and these energies can be obtained by iterative calculations. This improvement effectively explains some regularity contained in hydrogen bonding cooperative effect. In general, donor or acceptor fragment sharing identical value of three independent digits usually performs poor cooperative effect, indicating that the existence of those same-digital-array fragments is the necessary condition to judge poor cooperative effect. Vice versa, the existence of different-digital-array is also the necessary condition to judge strong cooperative effect.

Key words: sub-grouped hydrogen bond cooperative effect water cluster nearest neighbor next-nearest neighbor

收稿日期: 2019-08-06 出版日期: 2020-07-14

基金资助:This project was supported by the National Natural Science Foundation of China (No. 21672018)

通讯作者: yangzy@mail.buct.edu.cn E-mail: yangzy@mail.buct.edu.cn

引用本文:

胡晓敏;余雨田;陈思宇;雷鸣;蒲敏;杨作银. Hydrogen Bond Cooperative Effect in Single Cage Water Clusters[J]. 结构化学, 2020, 39(7): 1213-1225.
HU Xiao-Min;YU Yu-Tian;CHEN Si-Yu;LEI Ming;PU Min;YANG Zuo-Yin. Hydrogen Bond Cooperative Effect in Single Cage Water Clusters. CHINESE JOURNAL OF STRUCTURAL CHEMISTRY, 2020, 39(7): 1213-1225.

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http://manu30.magtech.com.cn/jghx/CN/10.14102/j.cnki.0254-5861.2011-2563 或 http://manu30.magtech.com.cn/jghx/CN/Y2020/V39/I7/1213

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