Some measures for making a traditional halogen bond be chlorine-shared or ion-pair one in FCl?NH3 complex |
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| Authors: | Huili Xu Wenzuo Li |
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| Institution: | The Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University, Yantai, People's Republic of China |
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| Abstract: | ABSTRACTThe Cl···N halogen bond (XB) in FCl·NH3 is tuned from a traditional one to a chlorine-shared or an ion-pair one with three methods. The first method is to put this complex into different clusters of (FCl·NH3)(H2O)6. The second method is to add solvents with different dielectric constants around this complex. The third method is to impose a proper external electric field on this complex. The traditional XB has the negative quantity r1(F–Cl) ? r2(Cl–N)], while the chlorine-shared and ion-pair XBs exhibit the positive r1 ? r2, both having the ion-pair character of smaller and larger than 85%, respectively. |
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| Keywords: | Halogen bonds chlorine-shared halogen bonds ion-pair halogen bonds electric fields |
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