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 - <p style="text-align: justify;">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 $ClF...DB_2$&nbsp;system increases in the order of $ClF...CS_2 &lt; ClF...CO_2 &lt; ClF...NO_2 &lt; ClF...O_3 &lt; ClF...SO_2.$ 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 $DB_2.$</p>