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Sensitivity of photoelectron angular distributions to molecular conformations of anions.

Anstöter, Cate S. and Dean, Charlie R. and Verlet, Jan R. R. (2017) 'Sensitivity of photoelectron angular distributions to molecular conformations of anions.', Journal of physical chemistry letters., 8 (10). pp. 2268-2273.


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.

Item Type:Article
Full text:(AM) Accepted Manuscript
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Publisher 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
Date accepted:04 May 2017
Date deposited:30 June 2017
Date of first online publication:04 May 2017
Date first made open access:04 May 2018

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