EGAS41 - Swansea University

41 st EGAS CP 41 Gdańsk 2009
Determination of ground and excited state dipole moments of
4,5’-diamino [1,1’:3’,1”-terphenyl]-4’,6’-dicarbonitrile using
solvatochromic method and quantum-chemical calculations
M. Józefowicz ∗ , J.R. Heldt, J. Heldt
Institute of Experimental Physics, University of Gdańsk, ul. Wita Stwosza 57,
80-952 Gdańsk, Poland
∗ Corresponding author: fizmj@univ.gda.pl
Electronic absorption and fluorescence spectra of 4,5’-diamino[1,1’:3’,1”-terphenyl]-4’,6’-
dicarbonitrile were recorded at room temperature in several solvents of different polarities.
The results of spectroscopic measurements are analyzed using the theory of solvatochromism,
based on a dielectric continuum description of the solvent and the classical
Onsager cavity model. The difference in the excited and ground state dipole moment
(µ e − µ g ) of molecule under study was estimated using methods applied by: Bayliss,
Ooshika, McRae, Lippert, Mataga, Bakhshiev and Kawski. Finally, the influence of polarizability
on the determined change of the dipole moment was discussed. Austin model
1 (AM1) semiempirical molecular calculations were carried out to estimate the ground
state dipole moment.
Acknowledgment
This work was partially supported by the research grant of the University of Gdansk, BW-5200-
5-0162-9.
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