Woodhouse, JL;
Henley, A;
Parkes, MA;
Fielding, H;
(2019)
A Photoelectron Imaging and Quantum Chemistry Study of Phenolate, Difluorophenolate and Dimethoxyphenolate Anions.
Journal of Physical Chemistry A
, 123
(13)
pp. 2709-2718.
10.1021/acs.jpca.8b11121.
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Abstract
Phenolates and their substituted analogues are important molecular motifs in many biological molecules, including the family of fluorescent proteins based on green fluorescent protein. We have used a combination of anion photoelectron velocity-map imaging measurements and quantum chemistry calculations to probe the electronic structure of the phenolate anion and difluoro- and dimethoxy-substituted analogues. We report vertical detachment energies (VDEs) and quantify the photoelectron angular distributions. The VDEs for phenolate (2:26 +/- 0:03 eV, 3:22 +/- 0:02 eV) are in agreement with high-resolution measurements, whereas the values for the substituted analogues (2:61 +/- 0:03 eV for difluorophenolate; ~2:35 eV for dimethoxyphenolate) are new measurements. We also report adiabatic excitation energies (AEEs) of anion resonances and discuss their contributions to the overall photoelectron angular distributions. The AEE of the lowest lying resonance in phenolate (~3:36 eV) is in agreement with previous measurements, whereas the value for the next resonance (~3:7 eV) is a new measurement. The AEEs of the resonances in the substituted analogues (~3:74 eV for difluorophenolate; ~3:4 eV and 3:74 eV for dimethoxyphenolate) are new measurements.
Type: | Article |
---|---|
Title: | A Photoelectron Imaging and Quantum Chemistry Study of Phenolate, Difluorophenolate and Dimethoxyphenolate Anions |
Open access status: | An open access version is available from UCL Discovery |
DOI: | 10.1021/acs.jpca.8b11121 |
Publisher version: | https://doi.org/10.1021/acs.jpca.8b11121 |
Language: | English |
Additional information: | This version is the author accepted manuscript. For information on re-use, please refer to the publisher’s terms and conditions. |
Keywords: | Photodetachment, Energy, Anions, Quantum mechanics, Resonance structures |
UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry |
URI: | https://discovery.ucl.ac.uk/id/eprint/10069939 |
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