M. Vaschetto, B. A. Retamal
Sep 11, 1997
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0
Influential Citations
38
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Journal
Journal of Physical Chemistry A
Abstract
Aniline oligomers have been intensively studied in the past years. In particular, aniline oligomers substituted with electron-donor groups have been synthesized and its electronic properties calculated. However, when an electron-acceptor group is attached to the benzenoid ring of the oligoaniline, strong effects over its electronic properties are expected to happen. In this work some semiempirical quantum chemistry calculations of geometric structures, and energy level distribution of aniline and substituted anilines and its corresponding oligomer are presented. Geometry calculations of aniline and oligoanilines have been performed by using the PM3 and AM1 methods. Energy calculations and UV−vis spectra have been done by using the ZINDO/S-CI method. The studied substituents are methoxy, methyl, fluorine, nitro, and cyano groups, located at positions 2 or 3, in the benzenoid ring. This series of substituent groups involves a large range of σ−π electron-donor−acceptor capability. The methoxy and the nitro s...