Characterisation of gas phase halide-acetone complexes with photoelectron spectroscopy and ab initio calculations

Timothy R. Corkish, Damien B. ’t Hart, Peter D. Watson, Allan J. McKinley, Duncan A. Wild

Research output: Contribution to journalArticle

Abstract

Anion photoelectron spectra of gas phase halide-acetone complexes (X⋯CH3COCH3 where X = Cl, Br, I) are presented. Electron binding energies, corresponding to the electron affinities of the neutral species, are determined from experiment. Additionally, two ground state minima are predicted from MP2 calculations (with corresponding energies from CCSD(T) calculations) for each set of complexes: one Cs geometry for the anion complexes with the halide located midway between two hydrogens from each methyl group of acetone, and a C1 neutral structure with the halogen appended to the carbonyl oxygen.

Original languageEnglish
Article number111178
JournalJournal of Molecular Spectroscopy
Volume364
DOIs
Publication statusPublished - 1 Oct 2019

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Photoelectron spectroscopy
Acetone
acetone
halides
Anions
Gases
photoelectron spectroscopy
vapor phases
anions
Electron affinity
Halogens
Photoelectrons
electron affinity
Binding energy
halogens
Ground state
Hydrogen
photoelectrons
binding energy
Oxygen

Cite this

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title = "Characterisation of gas phase halide-acetone complexes with photoelectron spectroscopy and ab initio calculations",
abstract = "Anion photoelectron spectra of gas phase halide-acetone complexes (X−⋯CH3COCH3 where X = Cl, Br, I) are presented. Electron binding energies, corresponding to the electron affinities of the neutral species, are determined from experiment. Additionally, two ground state minima are predicted from MP2 calculations (with corresponding energies from CCSD(T) calculations) for each set of complexes: one Cs geometry for the anion complexes with the halide located midway between two hydrogens from each methyl group of acetone, and a C1 neutral structure with the halogen appended to the carbonyl oxygen.",
keywords = "Acetone, Gas phase anions, Halogen, Mass spectrometry, Photoelectron spectroscopy",
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year = "2019",
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journal = "Journal of Molecular Spectroscopy",
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Characterisation of gas phase halide-acetone complexes with photoelectron spectroscopy and ab initio calculations. / Corkish, Timothy R.; ’t Hart, Damien B.; Watson, Peter D.; McKinley, Allan J.; Wild, Duncan A.

In: Journal of Molecular Spectroscopy, Vol. 364, 111178, 01.10.2019.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Characterisation of gas phase halide-acetone complexes with photoelectron spectroscopy and ab initio calculations

AU - Corkish, Timothy R.

AU - ’t Hart, Damien B.

AU - Watson, Peter D.

AU - McKinley, Allan J.

AU - Wild, Duncan A.

PY - 2019/10/1

Y1 - 2019/10/1

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AB - Anion photoelectron spectra of gas phase halide-acetone complexes (X−⋯CH3COCH3 where X = Cl, Br, I) are presented. Electron binding energies, corresponding to the electron affinities of the neutral species, are determined from experiment. Additionally, two ground state minima are predicted from MP2 calculations (with corresponding energies from CCSD(T) calculations) for each set of complexes: one Cs geometry for the anion complexes with the halide located midway between two hydrogens from each methyl group of acetone, and a C1 neutral structure with the halogen appended to the carbonyl oxygen.

KW - Acetone

KW - Gas phase anions

KW - Halogen

KW - Mass spectrometry

KW - Photoelectron spectroscopy

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