Journal
CHEMICAL PHYSICS LETTERS
Volume 806, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.cplett.2022.140008
Keywords
Nonclassical Carbonyl Cation; Isotope separation; DFT calculations; Reduced partition function ratio
Funding
- Photo-excitonix Project in Hokkaido University, JST CREST [JPMJCR1902]
- JSPS KAKENHI [JP22K14640, 22-IMS-C019]
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This article analyzed the carbon isotope effects in the CO/[M(CO)(n)](+) (M = Cu, Ag, Au; n = 1-4) complex system using density functional theory calculations. It was found that the isotope equilibrium constant changes with the coordination number of CO to the complex as the temperature changes.
In order to find an ideal exchange system for carbon isotope separation, carbon isotope effects in the CO/[M(CO)(n)](+) (M = Cu, Ag, Au; n = 1-4) complex system were analyzed using density functional theory calculations, and the isotopic equilibrium constants were calculated as the ratio of the reduced partition function ratios of the C-13/C-12 isotopic pairs. It is shown that the isotope equilibrium constant changes with the coordination number of CO to the complex as the temperature changes. In CO/[Au(CO)(n)](+), the contribution of bending vibration to the isotope effect increases, so that a higher isotope effect is expected than CO/[Ag(CO)(n)](+).
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