Consistent Assignment Of The Vibrations Of Chloro- And Bromobenzene Molecules And Their Deuterated Analogues

Andrejeva, Anna

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https://hdl.handle.net/2142/51091 Copy

Description

Title

Consistent Assignment Of The Vibrations Of Chloro- And Bromobenzene Molecules And Their Deuterated Analogues

Author(s)

Andrejeva, Anna

Contributor(s)

• Wright, Tim
• Tuttle, William Duncan
• Harris, Joe

Issue Date

2014-06-18

Keyword(s)

Comparing theory and experiment

Abstract

The consistency of the labelling and assignments of the vibrational frequencies of the chloro- and bromo- monosubstituted benzene molecules is investigated in their first electronically excited states (S$_{1}$). The assignments given utilise a recent nomenclature\footnote{A. M. Gardner and T. G. Wright, J. Chem. Phys., 135,114305 (2011)} discussed in a previous talk, allowing the ring-localised vibrations to be compared straightforwardly across different monohalosubstituted benzenes. For the S$_{1}$ state, one-colour resonance-enhanced multiphoton ionization (REMPI) spectroscopy was employed. The assignments of the frequencies include previous work but also the calculated wavenumbers for both fully hydrogenated monohalosubstituted benzenes (-\textit{h}$_{5}$) and the deuterated isotopologues (-\textit{d}$_{5}$) employing time-dependent density functional theory (TDDFT).

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

English

Permalink

http://hdl.handle.net/2142/51091

DOI

https://doi.org/10.15278/isms.2014.WI08

Copyright and License Information

Copyright 2014 by the authors. Licensed under a Creative Commons Attribution 4.0 International License. http://creativecommons.org/licenses/by/4.0/

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