Sensitivity of Photoelectron Angular Distributions to Molecular Conformations of Anions

Anstöter, Cate S.; Dean, Charlie R.; Verlet, Jan R.R.

doi:10.1021/acs.jpclett.7b00726

Sensitivity of Photoelectron Angular Distributions to Molecular Conformations of Anions

Anstöter, Cate S.; Dean, Charlie R.; Verlet, Jan R.R.

Authors

Cate S. Anstöter

Charlie R. Dean

Professor Jan Verlet j.r.r.verlet@durham.ac.uk
Professor

Abstract

An anion photoelectron imaging study probing the sensitivity of the photoelectron angular distribution (PAD) to conformational changes is presented. The PADs of a series of para-substituted phenolate anions is compared with those calculated using the Dyson orbital formalization. Good agreement was attained for the two observed direct detachment channels of all anions, except for the lowest-energy detachment channel of para-ethyl phenolate for which two conformations exist that yield very different PADs. The conformational freedom leads to an observed PAD that is the incoherent sum of the PADs from all conformers populated under experimental conditions. In contrast, a second detachment channel shows no sensitivity to the conformational flexibility of para-ethyl phenolate. Our results show that PADs can provide detailed information about the electronic structure of the anion and its conformations.

Citation

Anstöter, C. S., Dean, C. R., & Verlet, J. R. (2017). Sensitivity of Photoelectron Angular Distributions to Molecular Conformations of Anions. Journal of Physical Chemistry Letters, 8(10), 2268-2273. https://doi.org/10.1021/acs.jpclett.7b00726

Journal Article Type	Article
Acceptance Date	May 4, 2017
Online Publication Date	May 4, 2017
Publication Date	May 18, 2017
Deposit Date	Jun 30, 2017
Publicly Available Date	May 4, 2018
Journal	Journal of Physical Chemistry Letters
Publisher	American Chemical Society
Peer Reviewed	Peer Reviewed
Volume	8
Issue	10
Pages	2268-2273
DOI	https://doi.org/10.1021/acs.jpclett.7b00726

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Copyright Statement
This document is the Accepted Manuscript version of a Published Work that appeared in final form in The Journal of Physical Chemistry Letters, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acs.jpclett.7b00726.