Intriguing π+-π Interaction in Crystal Packing

被引：53

作者：

Das, Amrita ^{[1
]}

Jana, Atish Dipankar ^{[2
]}

Seth, Saikat Kumar ^{[3
]}

Dey, Biswajit ^{[1
]}

Choudhury, Somnath Ray ^{[1
]}

Kar, Tanusree ^{[3
]}

Mukhopadhyay, Subrata ^{[1
]}

Singh, N. Jiten ^{[4
]}

Hwang, In-Chul ^{[4
]}

Kim, Kwang S. ^{[4
]}

机构：

[1] Jadavpur Univ, Dept Chem, Kolkata 700032, India

[2] Sripat Singh Coll, Dept Phys, Murshidabad 742123, W Bengal, India

[3] Indian Assoc Cultivat Sci, Dept Mat Sci, Kolkata 700032, India

[4] Pohang Univ Sci & Technol, Dept Chem, Ctr Superfunct Mat, Pohang 790784, South Korea

来源：

JOURNAL OF PHYSICAL CHEMISTRY B | 2010年 / 114卷 / 12期

关键词：

CATION-PI INTERACTIONS; DER-WAALS COMPLEXES; ANION RECEPTORS; BENZENE DIMER; BINDING; RECOGNITION; STACKING; ENERGIES; SPECTRA; DESIGN;

D O I：

10.1021/jp910129u

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：

The pi(+)-pi 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 pi(+)-pi and pi-pi interactions as well as H-bonding interactions. The planar structure of MPTPH2(Cl)(2)center dot 2H(2)O or MPTPH2(Br)(2)center dot 2H(2)O facilitates the crystal packing, since the interactions play in important role in the solid-state assembly.

引用

页码：4166 / 4170

页数：5

共 56 条

[41] Structure and binding energy of anion-π and cation-π complexes:: A comparison of MP2, RI-MP2, DFT, and DF-DFT methods [J].