Sensitivity of Photoelectron Angular Distributions to Molecular Conformations of Anions

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

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
• Electronic ISSN: 1948-7185
• Publisher: American Chemical Society
• Peer Reviewed: Peer Reviewed
• Volume: 8
• Issue: 10
• Pages: 2268-2273
• DOI: https://doi.org/10.1021/acs.jpclett.7b00726
• Public URL: https://durham-repository.worktribe.com/output/1356370