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Title:COMBINED COMPUTATIONAL AND EXPERIMENTAL STUDIES OF THE DUAL FLUORESCENCE IN DIMETHYLAMINOBENZONITRILE (DMABN)
Author(s):Edsell, Anastasia
Contributor(s):Shipman, Steven
Subject(s):Comparing theory and experiment
Abstract:The dual florescence of dimethylaminobenzonitrile (DMABN) has been investigated since the 1960s. Despite more than 50 years of previous research, the spatial configuration of the excited state causing the dual fluorescence is still controversial. We have performed excited state calculations of DMABN in a variety of solvents of varying hydrogen-bonding affinity and polarity using implicit solvation (COSMO-PCM) at the M06-HF level of theory, and we have also collected steady-state absorption and fluorescence spectra of DMABN in these solvents. Our experimental spectra are broadly consistent with previous work, and the computational results show a significant solvent dependence.
Issue Date:26-Jun-15
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:ACS
Genre:CONFERENCE PAPER/PRESENTATION
Type:Text
Language:English
URI:http://hdl.handle.net/2142/79305
Date Available in IDEALS:2016-01-05


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