文献类型：期刊文献

英文题名：Interplay between halogen bonds and π-π stacking interactions: CSD search and theoretical study

作者：Li, Haiying[1,2];Lu, Yunxiang[1,2];Liu, Yingtao[3];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：14

期号：28

起止页码：9948

外文期刊名：PHYSICAL CHEMISTRY CHEMICAL PHYSICS

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000305890300016)】；

基金：This work was supported by the Natural Science Foundation of Shanghai (Grant 11ZR1408700), the National Natural Science Foundation of China (Grant 21103047), and the Fundamental Research Funds for the Central Universities of China.

语种：英文

摘要：According to our survey of the Cambridge Structural Database (CSD), a great number of crystal structures, in which halogen bonds and aromatic stacking interactions are present and play an important role in crystal packing, have been extracted. In this work, ab initio calculations at the MP2 level of theory were performed to investigate the mutual influence between halogen bonds and pi-pi stacking interactions. Different energetic effects are observed in the studied complexes where the two kinds of noncovalent interactions coexist, which can be rationalized by the direction of charge transfer for the two interactions. These effects have been analyzed in detail in terms of the structural, energetic, and charge transfer properties of the complexes. In addition, the quantum theory of atoms in molecules (QTAIM) was also employed to characterize the interactions and to examine the strengthening or weakening of the interactions, depending on the variations of electron density on the bond and cage critical points. Finally, certain crystal structures retrieved from the CSD have been selected to provide experimental evidence of the combination of the two interactions.