文献类型：期刊文献

英文题名：Energetic Effects between Halogen Bonds and Anion-π or Lone Pair-π Interactions: A Theoretical Study

作者：Lu, Yunxiang[1,2];Liu, Yingtao[3];Li, Haiying[1,2];Zhu, Xiang[1,2];Liu, Honglai[1,2];Zhu, Weiliang[3]

机构：[1]E China Univ Sci & Technol, Key Lab Adv Mat, Shanghai 200237, Peoples R China;[2]E China Univ Sci & Technol, Dept Chem, Shanghai 200237, Peoples R China;[3]Chinese Acad Sci, Shanghai Inst Mat Med, Drug Discovery & Design Ctr, Shanghai 201203, Peoples R China

年份：2012

卷号：116

期号：10

起止页码：2591

外文期刊名：JOURNAL OF PHYSICAL CHEMISTRY A

收录：;EI(收录号：20121214878089);WOS:【SCI-EXPANDED(收录号:WOS:000301509400023)】；

基金：This work was supported by the Natural Science Foundation of Shanghai (Grant No. 11ZR1408700), the National Natural Science Foundation of China (Grant No. 21103047), the 111 Project (Grant No. B08021) of China, and the Fundamental Research Funds for the Central Universities of China.

语种：英文

外文关键词：Charge transfer - Ions

摘要：Energetic effects between halogen bonds and anion-pi or lone pair-pi interactions have been investigated by means of ab initio MP2 calculations. 1,4-diiodo-perfluorobenzene, a very effective building block for crystal engineering based on halogen bonding, is selected in this work both as electron-deficient pi aromatic ring and as halogen bond donor. Additive and diminutive effects are observed when halogen bonds and anion-pi/lone pair-pi interactions coexist in the same complex, which can be ascribed to the same direction of charge transfer for the two interactions. These effects have been analyzed in detail by the structural, energetic, and AIM properties of the complexes. Finally, experimental evidence of the combination of the interactions has been obtained from the Cambridge Structural Database.