Polarization-enhanced bonding process of halogen bond, a theoretical study on F-H/F-X (X = F, Cl, Br

来源 :第十二届全国量子化学会议 | 被引量 : 0次 | 上传用户:RHLOK007
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  In this work,we selected a series of halogen-bond complexes formed between F-X(X=F,Cl,Br,I)and ammonia as models; in addition,a hydrogen-bond complex formed between F-H and ammonia was also selected for comparison.The Symmetry Adapted Perturbation Theory(SAPT)was adopted for energy decomposition.Then,we defined the energy components as electrostatic interaction and non-electrostatic interactions terms.Comparing a systematic correlation analysis of these energy terms with point charge models,we addressed the relationship of halogen bonds and hydrogen bonds and proposed a polarization-enhanced bonding process of halogen bonds.Firstly,the energy differences between electrostatic interaction and point charge model are linearly correlated with polarization effects in studied dimers.Secondly,we observed that the dominant term of polarization effects is different for hydrogen bonds,weak halogen bonds,and strong halogen bonds.Finally,we found that polarization and charge transfers are cooperated mutually.We feel these findings will be beneficial to designing better halogen bonded materials and lead to the development of polarizable force fields of halogen bonds.
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