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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).
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]
Copyright of Chemical Physics Letters is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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Items – Name: Title
  Label: Title
  Group: Ti
  Data: 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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  Label: Authors
  Group: Au
  Data: <searchLink fieldCode="AR" term="%22Ono%2C+Yuriko%22">Ono, Yuriko</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> yono@icredd.hokudai.ac.jp</i><br /><searchLink fieldCode="AR" term="%22Tsutsumi%2C+Takuro%22">Tsutsumi, Takuro</searchLink><relatesTo>2,3</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Harabuchi%2C+Yu%22">Harabuchi, Yu</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Taketsugu%2C+Tetsuya%22">Taketsugu, Tetsuya</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)<i> take@sci.hokudai.ac.jp</i><br /><searchLink fieldCode="AR" term="%22Fujii%2C+Yasuhiko%22">Fujii, Yasuhiko</searchLink><relatesTo>4</relatesTo> (AUTHOR)
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  Data: <searchLink fieldCode="JN" term="%22Chemical+Physics+Letters%22">Chemical Physics Letters</searchLink>. Nov2022, Vol. 806, pN.PAG-N.PAG. 1p.
– Name: Subject
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  Group: Su
  Data: <searchLink fieldCode="DE" term="%22Isotope+separation%22">Isotope separation</searchLink><br /><searchLink fieldCode="DE" term="%22Partition+functions%22">Partition functions</searchLink><br /><searchLink fieldCode="DE" term="%22Density+functional+theory%22">Density functional theory</searchLink><br /><searchLink fieldCode="DE" term="%22Carbon+isotopes%22">Carbon isotopes</searchLink><br /><searchLink fieldCode="DE" term="%22Copper+isotopes%22">Copper isotopes</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: [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]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Chemical Physics Letters is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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RecordInfo BibRecord:
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      – Type: doi
        Value: 10.1016/j.cplett.2022.140008
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      – Code: eng
        Text: English
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        PageCount: 1
        StartPage: N.PAG
    Subjects:
      – SubjectFull: Isotope separation
        Type: general
      – SubjectFull: Partition functions
        Type: general
      – SubjectFull: Density functional theory
        Type: general
      – SubjectFull: Carbon isotopes
        Type: general
      – SubjectFull: Copper isotopes
        Type: general
    Titles:
      – TitleFull: 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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            NameFull: Ono, Yuriko
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            NameFull: Tsutsumi, Takuro
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            NameFull: Fujii, Yasuhiko
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            – D: 01
              M: 11
              Text: Nov2022
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              Y: 2022
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              Value: 806
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