@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} }