Volume 2, Issue 3
Inverse Halogen Bonds Intermolecular Interactions

Yan-Zhi Liu, Su-Rui Zhao, Xiao-Ning Dong, Kun Yuan, Hui-An Tang, Guo-Fang Zuo, Yuan-Cheng Zhu & Xin-Wen Liu

J. At. Mol. Sci., 2 (2011), pp. 234-240.

Published online: 2011-02

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  • 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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COPYRIGHT: © Global Science Press

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lyanzhi003@163. com (Yan-Zhi Liu)

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@Article{JAMS-2-234, author = {Liu , Yan-ZhiZhao , Su-RuiDong , Xiao-NingYuan , KunTang , Hui-AnZuo , Guo-FangZhu , Yuan-Cheng and Liu , Xin-Wen}, title = {Inverse Halogen Bonds Intermolecular Interactions}, journal = {Journal of Atomic and Molecular Sciences}, year = {2011}, volume = {2}, number = {3}, pages = {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 $DB_2.$

}, issn = {2079-7346}, doi = {https://doi.org/10.4208/jams.111510.121310a}, url = {http://global-sci.org/intro/article_detail/jams/8150.html} }
TY - JOUR T1 - Inverse Halogen Bonds Intermolecular Interactions AU - Liu , Yan-Zhi AU - Zhao , Su-Rui AU - Dong , Xiao-Ning AU - Yuan , Kun AU - Tang , Hui-An AU - Zuo , Guo-Fang AU - Zhu , Yuan-Cheng AU - Liu , Xin-Wen JO - Journal of Atomic and Molecular Sciences VL - 3 SP - 234 EP - 240 PY - 2011 DA - 2011/02 SN - 2 DO - http://doi.org/10.4208/jams.111510.121310a UR - https://global-sci.org/intro/article_detail/jams/8150.html KW - intermolecular interactions, inverse halogen bonds, electron density topological properties. AB -

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 $DB_2.$

Liu , Yan-ZhiZhao , Su-RuiDong , Xiao-NingYuan , KunTang , Hui-AnZuo , Guo-FangZhu , Yuan-Cheng and Liu , Xin-Wen. (2011). Inverse Halogen Bonds Intermolecular Interactions. Journal of Atomic and Molecular Sciences. 2 (3). 234-240. doi:10.4208/jams.111510.121310a
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