Intriguing π+−π Interaction in Crystal Packing
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- 作者：Amrita Das ; Atish Dipankar Jana ; Saikat Kumar Seth ; Biswajit Dey ; Somnath Ray Choudhury ; Tanusree Kar ; Subrata Mukhopadhyay ; N. Jiten Singh ; In-Chul Hwang ; Kwang S. Kim
- 刊名：Journal of Physical Chemistry B
- 出版年：2010
- 出版时间：April 1, 2010
- 年：2010
- 卷：114
- 期：12
- 页码：4166-4170
- 全文大小：309K
- 年卷期：v.114,no.12(April 1, 2010)
- ISSN：1520-5207
文摘
The π+−π interactions are utilized to design the solid-state assembly of host−guest complexes where guests are anions. The doubly protonated MPTPH2 (MPTP = 4′-(4-methoxyphenyl)-2,2′:6′,2′′-terpyridine) complexed with H2O and Cl− or Br− are synthesized, crystallized, and characterized by X-ray analysis. By using the density functional theory calculations which can properly describe the dispersion energy, the assembling phenomena are analyzed in terms of π+−π and π−π interactions as well as H-bonding interactions. The planar structure of MPTPH2(Cl)2·2H2O or MPTPH2(Br)2·2H2O facilitates the crystal packing, since the π+−π interactions play an important role in the solid-state assembly.