Intriguing π+−π Interaction in Crystal Packing
The Journal of Physical Chemistry B2010Vol. 114(12), pp. 4166–4170
Citations Over TimeTop 10% of 2010 papers
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
Abstract
The pi(+)-pi interactions are utilized to design the solid-state assembly of host-guest complexes where guests are anions. The doubly protonated MPTPH(2) (MPTP = 4'-(4-methoxyphenyl)-2,2':6',2''-terpyridine) complexed with H(2)O 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 MPTPH(2)(Cl)(2).2H(2)O or MPTPH(2)(Br)(2).2H(2)O facilitates the crystal packing, since the pi(+)-pi interactions play an important role in the solid-state assembly.
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