open access

https://hdl.handle.net/2115/93331

Theoretical study of carbon isotope effects in the nonclassical carbonyl cation CO/[M(CO)(n)](+) (M = Cu, Ag, Au; n=1-4)

英語

Reduced partition function ratio

2022-11

Elsevier

Chemical physics letters

806

140008

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)](+).

学術雑誌論文

Accepted Manuscript

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©2022. This manuscript version is made available under the CC-BY-NC-ND 4.0 license http://creativecommons.org/licenses/by-nc-nd/4.0/

0009-2614