Inverse Halogen Bonds Intermolecular Interactions

Authors

  • Yan-Zhi Liu College of Life-Science and Chemistry, Tianshui Normal University, Tianshui 741001, China
  • Su-Rui Zhao College of Life-Science and Chemistry, Tianshui Normal University, Tianshui 741001, China
  • Xiao-Ning Dong College of Life-Science and Chemistry, Tianshui Normal University, Tianshui 741001, China
  • Kun Yuan College of Life-Science and Chemistry, Tianshui Normal University, Tianshui 741001, China
  • Hui-An Tang College of Life-Science and Chemistry, Tianshui Normal University, Tianshui 741001, China
  • Guo-Fang Zuo College of Life-Science and Chemistry, Tianshui Normal University, Tianshui 741001, China
  • Yuan-Cheng Zhu College of Life-Science and Chemistry, Tianshui Normal University, Tianshui 741001, China
  • Xin-Wen Liu College of Life-Science and Chemistry, Tianshui Normal University, Tianshui 741001, China

DOI:

https://doi.org/10.4208/jams.111510.121310a

Keywords:

intermolecular interactions, inverse halogen bonds, electron density topological properties.

Abstract

A new number of inverse halogen bonds (IXBs) intermolecular interaction system of $Y-F...DB_2 (D=C, N, O$ or $S; B=O$ and $S; Y=Cl$) have been investigated at B3LYP/6-311++$g(d, p)$ computational level. According to the BSSE corrected interaction energy, it can be concluded that the stability of the five IXBs complexes of the $ClF...DB_2$ system increases in the order of $ClF...CS_2 < ClF...CO_2 < ClF...NO_2 < ClF...O_3 < ClF...SO_2.$ Comparing the $ClF$ monomer with ClF moiety of the complexes, the chemical shifts of F atoms all increased by a certain degree and presented a trend to downfield. This indicates that the electrons flow from $ClF$ to $DB_2 (D=C, N, O$ or $S; B=O$ or $S$) and the IXBs form between $ClF$ and $DB_2.$

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Published

2011-02-01

Issue

Vol. 2 No. 3 (2011)

Section

Articles