Molecular structure of p-azoxyanisole, a mesogen, determined by gas-phase electron diffraction augmented by ab initio calculations

Nobuhiko Kuze, Motoi Ebizuka, Hideo Fujiwara, Hiroshi Takeuchi, Toru Egawa, Shigehiro Konaka, Geza Fogarasi

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Abstract

As the first attempt to determine the gas-phase structure of molecules forming liquid crystals, the molecular structure of p-azoxyanisole (PAA, CH3O-C6H4-NO=N-C6H 4-OCH3), a mesogen, has been studied by gas electron diffraction. A high-temperature nozzle was used to vaporize the sample. The temperature of the nozzle was about 170°C. Structural constraints were taken from HF/4-21G(*) ab initio molecular orbital calculations on PAA. Vibrational amplitudes and shrinkage corrections were calculated from the harmonic force constants given by normal coordinate analysis. The structural model assuming four conformer well reproduced the experirncntal data. Five bond distances, six bond angles, and two dihedral angles were determined. Mean amplitudes were adjusted in five groups. The dihedral angles between the pnenylene rings and the azoxy plane have been determined to be 11(26)° and 11(11)°, and these values are in agreement with those in the solid phase determined by X-ray diffraction within experimental errors. The conformation of the core of this mesogen is mainly ascribed to the interaction between the π-electrons of the azoxy group and the aromatic rings.

Original languageEnglish
Pages (from-to)2080-2086
Number of pages7
JournalJournal of Physical Chemistry A
Volume102
Issue number11
DOIs
Publication statusPublished - Mar 12 1998

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ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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