The bromide-bromomethyl radical dimer complex: Anion photoelectron spectroscopy and CCSD(T) calculations

Christian T. Haakansson; Timothy R. Corkish; Peter D. Watson; Allan J. McKinley; Duncan A. Wild

doi:10.1016/j.cplett.2020.138060

The bromide-bromomethyl radical dimer complex: Anion photoelectron spectroscopy and CCSD(T) calculations

Christian T. Haakansson, Timothy R. Corkish, Peter D. Watson, Allan J. McKinley, Duncan A. Wild

Research output: Contribution to journal › Article › peer-review

10 Citations (Scopus)

Abstract

The gas phase anion photoelectron spectrum associated with the bromide-bromomethyl radical is presented. The stabilisation energy and electron binding energy, a property corresponding to the electron affinity of the neutral complex, are determined. Ab initio MP2 optimisations (with additional CCSD(T) energies) found two forms of the complex, a hydrogen bonded complex and a halogen bonded complex. The halogen bonded complex was found to exhibit C_2v symmetry and the hydrogen bonded complex exhibited C_s symmetry. Comparison between the experimental data and the computational data allow conclusions to be drawn about the structure of the experimentally observed species.

Original language	English
Article number	138060
Journal	Chemical Physics Letters
Volume	761
DOIs	https://doi.org/10.1016/j.cplett.2020.138060
Publication status	Published - 16 Dec 2020

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title = "The bromide-bromomethyl radical dimer complex: Anion photoelectron spectroscopy and CCSD(T) calculations",

abstract = "The gas phase anion photoelectron spectrum associated with the bromide-bromomethyl radical is presented. The stabilisation energy and electron binding energy, a property corresponding to the electron affinity of the neutral complex, are determined. Ab initio MP2 optimisations (with additional CCSD(T) energies) found two forms of the complex, a hydrogen bonded complex and a halogen bonded complex. The halogen bonded complex was found to exhibit C2v symmetry and the hydrogen bonded complex exhibited Cs symmetry. Comparison between the experimental data and the computational data allow conclusions to be drawn about the structure of the experimentally observed species.",

keywords = "Dibromomethane, Gas phase anions, Mass spectrometry, Photoelectron spectroscopy",

author = "Haakansson, {Christian T.} and Corkish, {Timothy R.} and Watson, {Peter D.} and McKinley, {Allan J.} and Wild, {Duncan A.}",

year = "2020",

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day = "16",

doi = "10.1016/j.cplett.2020.138060",

language = "English",

volume = "761",

journal = "Chemical Physics Letters",

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TY - JOUR

T1 - The bromide-bromomethyl radical dimer complex

T2 - Anion photoelectron spectroscopy and CCSD(T) calculations

AU - Haakansson, Christian T.

AU - Corkish, Timothy R.

AU - Watson, Peter D.

AU - McKinley, Allan J.

AU - Wild, Duncan A.

PY - 2020/12/16

Y1 - 2020/12/16

N2 - The gas phase anion photoelectron spectrum associated with the bromide-bromomethyl radical is presented. The stabilisation energy and electron binding energy, a property corresponding to the electron affinity of the neutral complex, are determined. Ab initio MP2 optimisations (with additional CCSD(T) energies) found two forms of the complex, a hydrogen bonded complex and a halogen bonded complex. The halogen bonded complex was found to exhibit C2v symmetry and the hydrogen bonded complex exhibited Cs symmetry. Comparison between the experimental data and the computational data allow conclusions to be drawn about the structure of the experimentally observed species.

AB - The gas phase anion photoelectron spectrum associated with the bromide-bromomethyl radical is presented. The stabilisation energy and electron binding energy, a property corresponding to the electron affinity of the neutral complex, are determined. Ab initio MP2 optimisations (with additional CCSD(T) energies) found two forms of the complex, a hydrogen bonded complex and a halogen bonded complex. The halogen bonded complex was found to exhibit C2v symmetry and the hydrogen bonded complex exhibited Cs symmetry. Comparison between the experimental data and the computational data allow conclusions to be drawn about the structure of the experimentally observed species.

KW - Dibromomethane

KW - Gas phase anions

KW - Mass spectrometry

KW - Photoelectron spectroscopy

UR - http://www.scopus.com/inward/record.url?scp=85092504867&partnerID=8YFLogxK

U2 - 10.1016/j.cplett.2020.138060

DO - 10.1016/j.cplett.2020.138060

M3 - Article

AN - SCOPUS:85092504867

SN - 0009-2614

VL - 761

JO - Chemical Physics Letters

JF - Chemical Physics Letters

M1 - 138060

ER -

The bromide-bromomethyl radical dimer complex: Anion photoelectron spectroscopy and CCSD(T) calculations

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