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

Edsell, Anastasia

Permalink

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

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

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

Language

English

Permalink

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

Owning Collections