Consistent Assignment Of The Vibrations Of Para Disubstituted Benzene Molecules

Andrejeva, Anna

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https://hdl.handle.net/2142/51092 Copy

Description

Title

Consistent Assignment Of The Vibrations Of Para Disubstituted Benzene Molecules

Author(s)

Andrejeva, Anna

Contributor(s)

• Wright, Tim
• Lee, Alison Jasmin

Issue Date

2014-06-19

Keyword(s)

Theory and Computation

Abstract

When disubstituted benzene molecules are considered the relative position of the substituents must be defined. The three possible forms are ortho-, meta-, and para- where the latter is investigated in this work by consideration of the effect para positioned substituents will have on the vibrational modes. The consistency of the labelling and assignment of the vibrational frequencies of the para disubstituted benzene molecules is investigated in their ground states (S$_{0}$) and first electronically excited states (S$_{1}$). The work extends a previously published nomenclature where ring-localised vibrations are compared straightforwardly across different monosubstituted benzene species and given the label \textit{M}$_{i}$.\footnote{A. M. Gardner and T. G. Wright, J. Chem. Phys., 135, 114305 (2011)}$^{,}$\footnote{A. M. Gardner, A. M. Green, V. M. Tame-Reyes, V. H. K. Wilton and T. G. Wright, 138, 134303 (2013)}$^{,}$\footnote{A. M. Gardner, A. M. Green, V. M. Tame-Reyes, K. L. Reid, J. A. Davies, V. H. K. Wilton and T. G. Wright, manuscript accepted} The assignments of the frequencies include previous work but also the calculated wavenumbers for both hydrogenated disubstituted benzenes (-\textit{h}$_{4}$) and the deuterated isotopologues (-\textit{d}$_{4}$) employing density functional theory (DFT) and time-dependent density functional theory (TDDFT).

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

English

Permalink

http://hdl.handle.net/2142/51092

DOI

https://doi.org/10.15278/isms.2014.RC07

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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