The electronic structure of bicyclo[2.2.2]octa-2,5-dione

D. B. Jones; F. Wang; D. A. Winkler; M. J. Brunger

doi:10.1016/j.cplett.2020.137877

The electronic structure of bicyclo[2.2.2]octa-2,5-dione

D. B. Jones, F. Wang, D. A. Winkler, M. J. Brunger

College of Science and Engineering

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

Abstract

Understanding the structure of strained hydrocarbons is important for understanding bonding and controlling reactivity and selectivity. Here we report an experimental and theoretical investigation into the valence electronic structure of bicyclo[2.2.2]octa-2,5-dione (BCOD). A high-resolution electron momentum spectroscopy (EMS) technique was employed to investigate the momentum dependence of specific ionization channels. These experiments were supplemented by an analysis of a measured photoelectron spectrum. Computational chemistry was used to explain the complex electronic structure of BCOD. We analyzed the influence of strain in bridged cyclic diketones by comparison of BCOD with corresponding results from structurally similar molecules to elucidate π/σ through-bond interactions.

Original language	English
Article number	137877
Number of pages	8
Journal	Chemical Physics Letters
Volume	757
DOIs	https://doi.org/10.1016/j.cplett.2020.137877
Publication status	Published - 16 Oct 2020

Keywords

electronic structure
bicyclo[2.2.2]octa-2,5-dione
BCOD
ionization
photoelectron spectrum

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abstract = "Understanding the structure of strained hydrocarbons is important for understanding bonding and controlling reactivity and selectivity. Here we report an experimental and theoretical investigation into the valence electronic structure of bicyclo[2.2.2]octa-2,5-dione (BCOD). A high-resolution electron momentum spectroscopy (EMS) technique was employed to investigate the momentum dependence of specific ionization channels. These experiments were supplemented by an analysis of a measured photoelectron spectrum. Computational chemistry was used to explain the complex electronic structure of BCOD. We analyzed the influence of strain in bridged cyclic diketones by comparison of BCOD with corresponding results from structurally similar molecules to elucidate π/σ through-bond interactions.",

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AU - Jones, D. B.

AU - Wang, F.

AU - Winkler, D. A.

AU - Brunger, M. J.

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N2 - Understanding the structure of strained hydrocarbons is important for understanding bonding and controlling reactivity and selectivity. Here we report an experimental and theoretical investigation into the valence electronic structure of bicyclo[2.2.2]octa-2,5-dione (BCOD). A high-resolution electron momentum spectroscopy (EMS) technique was employed to investigate the momentum dependence of specific ionization channels. These experiments were supplemented by an analysis of a measured photoelectron spectrum. Computational chemistry was used to explain the complex electronic structure of BCOD. We analyzed the influence of strain in bridged cyclic diketones by comparison of BCOD with corresponding results from structurally similar molecules to elucidate π/σ through-bond interactions.

AB - Understanding the structure of strained hydrocarbons is important for understanding bonding and controlling reactivity and selectivity. Here we report an experimental and theoretical investigation into the valence electronic structure of bicyclo[2.2.2]octa-2,5-dione (BCOD). A high-resolution electron momentum spectroscopy (EMS) technique was employed to investigate the momentum dependence of specific ionization channels. These experiments were supplemented by an analysis of a measured photoelectron spectrum. Computational chemistry was used to explain the complex electronic structure of BCOD. We analyzed the influence of strain in bridged cyclic diketones by comparison of BCOD with corresponding results from structurally similar molecules to elucidate π/σ through-bond interactions.

KW - electronic structure

KW - bicyclo[2.2.2]octa-2,5-dione

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KW - ionization

KW - photoelectron spectrum

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The electronic structure of bicyclo[2.2.2]octa-2,5-dione

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