期刊
JOURNAL OF CHEMICAL PHYSICS
卷 143, 期 18, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.4935573
关键词
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资金
- U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences [DE-FG02-12ER16362]
- National Science Foundation [CHE-1360692]
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [1360692] Funding Source: National Science Foundation
The [Co(Pyridine)(CO2)](-) 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 CO2 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)(CO2)](-) in which a central cobalt atom is bound to pyridine and CO2 moieties on either sides. This structure was validated by acceptable agreement between the calculated and measured VDE values. Based on our calculations, we found CO2 to be bound within the anionic complex by 1.4 eV. (C) 2015 AIP Publishing LLC.
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