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

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] ;  [2]
  1. Department of Chemistry, Johns Hopkins University, Baltimore, Maryland 21218 (United States)
  2. Department of Chemistry, Seoul National University, Seoul 151-747 (Korea, Republic of)
Publication Date:
OSTI Identifier:
22493228
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 143; Journal Issue: 18; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
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