Year: 2011
Author: Yan-Zhi Liu, Su-Rui Zhao, Xiao-Ning Dong, Kun Yuan, Hui-An Tang, Guo-Fang Zuo, Yuan-Cheng Zhu, Xin-Wen Liu
Journal of Atomic and Molecular Sciences, Vol. 2 (2011), Iss. 3 : pp. 234–240
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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Journal Article Details
Publisher Name: Global Science Press
Language: English
DOI: https://doi.org/10.4208/jams.111510.121310a
Journal of Atomic and Molecular Sciences, Vol. 2 (2011), Iss. 3 : pp. 234–240
Published online: 2011-01
AMS Subject Headings: Global Science Press
Copyright: COPYRIGHT: © Global Science Press
Pages: 7
Keywords: intermolecular interactions inverse halogen bonds electron density topological properties.
Author Details
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