A Theoretical Study:
Solvent Effects on the Electronic Excitations of (N,N)-bridged 4-Aminobenzonitriles

Rudolf Schamschule * , Andreas Parusel, Gottfried Köhler

1)Institute of Theoretical Chemistry and Radiationchemistry, University of Vienna, Althanstr. 14, A-1090 Vienna, Austria

2)Austrian Society for Aerospace Medicine - Institute for Space Biophysics, Lustkandlgasse 52, A-1090 Vienna, AUSTRIA.

* email: rscham@majestix.msp.univie.ac.at

+ author, to whom correspondence should be addressed.


Aminobenzonitriles, Charge transfer, Dual fluorescence, Fluorescence, Solvent Effects.

1. Abstract

The influence of polar environments is investigated for a series of four to six membered N,N-bridged 4-aminobenzonitriles. To describe the solvent effects, the self consistent reaction field model, with extension for the description of solvent effects on the electronically excited states, is used in an semiempirical AM1 based method. The rotational and the inversional isomerization of the alkylamino group, as well as the rehybridization at the cyano carbon and a pseudo Jahn-Teller mechanism are investigated as possible explanations for the occurrence of dual fluorescence. Fluorescence wavelengths, based on these solvent calculations, are compared to experimental data from literature.