University of Illinois Urbana-Champaign

COMBINED COMPUTATIONAL AND EXPERIMENTAL STUDIES OF THE DUAL FLUORESCENCE IN DIMETHYLAMINOBENZONITRILE (DMABN)

Edsell, Anastasia

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1220.pdf
447740.pdf

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https://hdl.handle.net/2142/79305

Description

Title
COMBINED COMPUTATIONAL AND EXPERIMENTAL STUDIES OF THE DUAL FLUORESCENCE IN DIMETHYLAMINOBENZONITRILE (DMABN)
Author(s)
Edsell, Anastasia
Contributor(s)
Shipman, Steven
Issue Date
26-Jun-15
Keyword(s)
Comparing theory and experiment
Date of Ingest
2016-01-05T20:02:19Z
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.
Publisher
International Symposium on Molecular Spectroscopy
Type of Resource
text
Genre of Resource
Conference Paper / Presentation
Language
English
Permalink
http://hdl.handle.net/2142/79305

Owning Collections

Abstracts & Presentations - 2015 International Symposium on Molecular Spectroscopy PRIMARY