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Title: Carbon dioxide is tightly bound in the [Co(Pyridine)(CO{sub 2})]{sup −} anionic complex

Abstract

The [Co(Pyridine)(CO{sub 2})]{sup −} anionic complex was studied through the combination of photoelectron spectroscopy and density functional theory calculations. This complex was envisioned as a primitive model system for studying CO{sub 2} binding to negatively charged sites in metal organic frameworks. The vertical detachment energy (VDE) measured via the photoelectron spectrum is 2.7 eV. Our calculations imply a structure for [Co(Pyridine)(CO{sub 2})]{sup −} in which a central cobalt atom is bound to pyridine and CO{sub 2} moieties on either sides. This structure was validated by acceptable agreement between the calculated and measured VDE values. Based on our calculations, we found CO{sub 2} to be bound within the anionic complex by 1.4 eV.

Authors:
; ; ;  [1]
  1. Department of Chemistry, Seoul National University, Seoul 151-747 (Korea, Republic of)
Publication Date:
OSTI Identifier:
22493228
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 143; Journal Issue: 18; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9606
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ATOMS; CARBON DIOXIDE; CARBONATES; CHEMICAL BONDS; COBALT COMPOUNDS; DENSITY FUNCTIONAL METHOD; ELECTRON DETACHMENT; EV RANGE; ORGANOMETALLIC COMPOUNDS; PHOTOELECTRON SPECTROSCOPY; PYRIDINE

Citation Formats

Graham, Jacob D., Buytendyk, Allyson M., Zhang, Xinxing, Bowen, Kit H., E-mail: kbowen@jhu.edu, and Kim, Seong K. Carbon dioxide is tightly bound in the [Co(Pyridine)(CO{sub 2})]{sup −} anionic complex. United States: N. p., 2015. Web. doi:10.1063/1.4935573.
Graham, Jacob D., Buytendyk, Allyson M., Zhang, Xinxing, Bowen, Kit H., E-mail: kbowen@jhu.edu, & Kim, Seong K. Carbon dioxide is tightly bound in the [Co(Pyridine)(CO{sub 2})]{sup −} anionic complex. United States. https://doi.org/10.1063/1.4935573
Graham, Jacob D., Buytendyk, Allyson M., Zhang, Xinxing, Bowen, Kit H., E-mail: kbowen@jhu.edu, and Kim, Seong K. 2015. "Carbon dioxide is tightly bound in the [Co(Pyridine)(CO{sub 2})]{sup −} anionic complex". United States. https://doi.org/10.1063/1.4935573.
@article{osti_22493228,
title = {Carbon dioxide is tightly bound in the [Co(Pyridine)(CO{sub 2})]{sup −} anionic complex},
author = {Graham, Jacob D. and Buytendyk, Allyson M. and Zhang, Xinxing and Bowen, Kit H., E-mail: kbowen@jhu.edu and Kim, Seong K.},
abstractNote = {The [Co(Pyridine)(CO{sub 2})]{sup −} anionic complex was studied through the combination of photoelectron spectroscopy and density functional theory calculations. This complex was envisioned as a primitive model system for studying CO{sub 2} binding to negatively charged sites in metal organic frameworks. The vertical detachment energy (VDE) measured via the photoelectron spectrum is 2.7 eV. Our calculations imply a structure for [Co(Pyridine)(CO{sub 2})]{sup −} in which a central cobalt atom is bound to pyridine and CO{sub 2} moieties on either sides. This structure was validated by acceptable agreement between the calculated and measured VDE values. Based on our calculations, we found CO{sub 2} to be bound within the anionic complex by 1.4 eV.},
doi = {10.1063/1.4935573},
url = {https://www.osti.gov/biblio/22493228}, journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 18,
volume = 143,
place = {United States},
year = {Sat Nov 14 00:00:00 EST 2015},
month = {Sat Nov 14 00:00:00 EST 2015}
}