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

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• 作者：Yunxiang Lu ; Yingtao Liu ; Haiying Li ; Xiang Zhu ; Honglai Liu ; Weiliang Zhu
• 刊名：The Journal of Physical Chemistry A
• 出版年：2012
• 出版时间：March 15, 2012
• 年：2012
• 卷：116
• 期：10
• 页码：2591-2597
• 全文大小：355K
• 年卷期：v.116,no.10(March 15, 2012)
• ISSN：1520-5215

文摘

Energetic effects between halogen bonds and anion-蟺 or lone pair-蟺 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 蟺 aromatic ring and as halogen bond donor. Additive and diminutive effects are observed when halogen bonds and anion-蟺/lone pair-蟺 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.