标题：Polarization-enhanced bonding process of halogen bond, a theoretical study on F-H/F-X (X = F, Cl, Br, I) and ammonia
作者：Bi, Fuzhen; Gao, Jun; Wang, Lili; Du, Likai; Song, Bo; Liu, Chengbu
作者机构：[Bi, Fuzhen; Gao, Jun; Wang, Lili; Du, Likai; Liu, Chengbu] Shandong Univ, Sch Chem & Chem Engn, Inst Theoret Chem, Key Lab Colloid & Interface Chem,M 更多
通讯作者地址：[Gao, J]Shandong Univ, Sch Chem & Chem Engn, Inst Theoret Chem, Key Lab Colloid & Interface Chem,Minist Educ, Jinan 250100, Peoples R China.
关键词：Halogen bond; sigma-Hole; DFT-SAPT; Polarization; Electrostatic; interaction; Charge transfer
摘要：Polarization plays an important role in halogen bond formation process. In this work, we 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. The contribution of polarization to electrostatic interaction was 23.9% for the hydrogen bonded dimers, while it varied from 2.5 to 50.5% for the halogen bonded dimers. Secondly, we observed that the dominant term of polarization effects is different for hydrogen bonds, weak halogen bonds, and strong halogen bonds. In this study the dominant terms in the bonds change from the dispersion component to induction component gradually. 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. (C) 2013 Elsevier B.V. All rights reserved.