Crystal Structures of 1,4-Bis[(dimethoxyphenyl)ethynyl]benzenes

Nakagawa Koki, Ono Katsuhiko, Tomura Masaaki, Saito Katsuhiro

doi:10.11494/kisoyuki.2008.0.246.0

The synthetic research of ethynylated aromatic compounds has attracted considerable attention because of interests in their molecular structures, optical properties, and molecular electronics. Among these ethynylated aromatic compounds, 1,4-bis(phenylethynyl)benzene derivatives have been extensively studied. These compounds have stiff, linear molecular structures and are used as building blocks in the applications such as liquid-crystalline materials and electron-conducting molecular wires. According to the X-ray crystallographic analyses of 1,4-bis(phenylethynyl)benzene, the molecules crystallize in two crystal forms with the P-1and Pbcn space groups. In both crystals, the molecules are linear and planar. In P-1, the molecules are aggregated by the face-to-edge interactions based on CH-pi contacts. In Pbcn, the molecules form pi-dimers that are aggregated by the face-to-face interactions based on pi-pi contacts and the face-to-edge interactions based on CH-pi contacts. We studied the molecular and crystal structure of 1,4-bis[(2,6-dimethoxyphenyl)ethynyl]benzene, which is a 1,4-bis(phenylethynyl)benzene derivative substituted by four methoxy groups at the terminal benzene rings. The methoxy groups fixed a pi-stacking geometry between the terminal benzene rings resulting in the formation of the zigzag molecular network. The introduction of methoxy groups provided a supramolecular architecture of 1,4-bis(phenylethynyl)benzene.

Crystal Structures of 1,4-Bis[(dimethoxyphenyl)ethynyl]benzenes

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