Theoretical study of carbon isotope effects in the nonclassical carbonyl cation CO/[M(CO)n]+ (M = Cu, Ag, Au; n = 1–4).
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| Title: | Theoretical study of carbon isotope effects in the nonclassical carbonyl cation CO/[M(CO)n]+ (M = Cu, Ag, Au; n = 1–4). |
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| Authors: | Ono, Yuriko1 (AUTHOR) yono@icredd.hokudai.ac.jp, Tsutsumi, Takuro2,3 (AUTHOR), Harabuchi, Yu1,2 (AUTHOR), Taketsugu, Tetsuya1,2 (AUTHOR) take@sci.hokudai.ac.jp, Fujii, Yasuhiko4 (AUTHOR) |
| Source: | Chemical Physics Letters. Nov2022, Vol. 806, pN.PAG-N.PAG. 1p. |
| Subjects: | Isotope separation, Partition functions, Density functional theory, Carbon isotopes, Copper isotopes |
| Abstract: | [Display omitted] • Carbon isotope effects in CO/[M(CO) n ]+ (M = Cu, Ag, Au; n = 1–4) was analyzed by DFT. • Calculated carbon isotope separation factors reproduce experimental values well. • Coordination number of CO is a key to understand a change in carbon isotope effects. 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 13C/12C 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 ]+. [ABSTRACT FROM AUTHOR] |
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| Database: | Engineering Source |
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