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2,5-Dimethoxy-1,4-bis[2-(2,4-dimethoxyphenyl) ethenyl]benzene studied by quantum chemical calculations and single crystal X-ray diffraction (1996)

Wu, G. ; Jacobs, S. ; Lenstra, A. T. H. ; [weitere]

New York, NY [u.a.] : Wiley-Blackwell

Journal of Computational Chemistry 17 (1996), S. 1820-1835

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Details

ISSN: 0192-8651

Schlagwort(e): Chemistry ; Theoretical, Physical and Computational Chemistry

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie , Informatik

Notizen: The configurational isomers of 2,5-dimethoxy-1,4-bis-[2-(2,4-dimethoxyphenyl)ethenyl]benzene have been investigated by ab initio (4-21G level) and MOPAC-AM1 semiempirical methods. The calculations were guided by and compared with single crystal X-ray results of the trans,trans-isomer determined at 298 K and 103 K. The barriers of rotation of the latter isomer in the free and the solid state were enumerated. A comparison with related molecules, in particular 1,4-bis[2-(3,4,5-trimethoxyphenyl)ethenyl]benzene, is made. The positioning of substituents is shown to be of importance for ring rotational movements and NMR shifts, as well as for UV /Vis spectroscopy. © 1996 by John Wiley & Sons, Inc.

Zusätzliches Material: 7 Ill.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/jcc.3

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