Geometries and electronic structures of group 10 and 11 metal carbonyl cations, [M(CO)n]x+ (Mx+ = Ni2+, Pd2+, Pt2+, Cu+, Ag+, Au+; n = 1-4)

Koichi Mogi, Yoshiko Sakai, Takaaki Sonoda, Qiang Xu, Yoshie Souma

    研究成果: Contribution to journalArticle査読

    16 被引用数 (Scopus)

    抄録

    The geometry and electronic structure of group 10 and 11 metal carbonyl cations, [M(CO)n]x+ (Mx+ = Ni2+, Pd2+, Pt2+, Cu+, Ag+, Au+; n = 1-4), were examined by the hybrid density functional method (B3LYP) and the coupled cluster method (CCSD(T)). For group 10 metals, monocarbonyl cations have C∞v structures, dicarbonyl cations have D∞h and C structures, and tri- and tetracarbonyl cations have C2v and D4h structures, respectively. Group 11 metal carbonyl cations have C∞v, D∞h, D3h, and Td structures for mono-, di-, tri-, and tetracarbonyls, respectively. The (CO)n-1Mx+-CO dissociation energies D0 (CO) of group 10 metal carbonyl cations are significantly larger than those of group 11 metal carbonyl cations. Group 10 metal tetracarbonyl cations are still stable, while for group 11 metals, D0 (CO) is significantly reduced in going from dicarbonyls to tri- and tetracarbonyls. The vibrational frequencies v(CO) are higher by 110-165 cm-1 for group 10 metal complexes and by 45-115 cm-1 for group 11 metal complexes than that for free CO (2143 cm-1).

    本文言語英語
    ページ(範囲)3812-3821
    ページ数10
    ジャーナルJournal of Physical Chemistry A
    107
    19
    DOI
    出版ステータス出版済み - 5 15 2003

    All Science Journal Classification (ASJC) codes

    • Physical and Theoretical Chemistry

    フィンガープリント 「Geometries and electronic structures of group 10 and 11 metal carbonyl cations, [M(CO)<sub>n</sub>]<sup>x+</sup> (M<sup>x+</sup> = Ni<sup>2+</sup>, Pd<sup>2+</sup>, Pt<sup>2+</sup>, Cu<sup>+</sup>, Ag<sup>+</sup>, Au<sup>+</sup>; n = 1-4)」の研究トピックを掘り下げます。これらがまとまってユニークなフィンガープリントを構成します。

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