Citation: Xiao-Min HU, Yu-Tian YU, Si-Yu CHEN, Ming LEI, Min PU, Zuo-Yin YANG. Hydrogen Bond Cooperative Effect in Single Cage Water Clusters[J]. Chinese Journal of Structural Chemistry, ;2020, 39(7): 1213-1225. doi: 10.14102/j.cnki.0254–5861.2011–2563 shu

Hydrogen Bond Cooperative Effect in Single Cage Water Clusters

Department of Physical Chemistry, College of Chemistry, Beijing University of Chemical Technology, Beijing 100029, China

Corresponding author: Zuo-Yin YANG, yangzy@mail.buct.edu.cn
Received Date: 6 August 2019
Accepted Date: 21 November 2019

Fund Project: the National Natural Science Foundation of China 21672018

Figures(8)

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.
- sub-grouped hydrogen bond,
- cooperative effect,
- water cluster,
- nearest neighbor,
- next-nearest neighbor
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