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

被引：74

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

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2012年 / 116卷 / 10期

基金：

中国国家自然科学基金; 上海市自然科学基金;

关键词：

CATION-PI; MOLECULAR-STRUCTURE; CRYSTAL-STRUCTURES; COOPERATIVITY; INTERPLAY; DESIGN; CL;

D O I：

10.1021/jp212522k

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

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.

引用

页码：2591 / 2597

页数：7

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