Semiempirical molecular orbital considerations of the electronic structures of transition metal complexes. II. Acetylene- and azo-nickel complexes.
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概要
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The electronic structures of zerovalent nickel π complexes, Ni(HC≡CH)(HNC)<SUB>2</SUB> and Ni(<I>trans</I>-HN=NH) (HNC)<SUB>2</SUB>, have been investigated by the INDO method. Both complexes are found to favor the square-planar geometry, in accord with the observed structures of Ni(C<SUB>6</SUB>H<SUB>5</SUB>C≡CC<SUB>6</SUB>H<SUB>5</SUB>)(<I>t</I>-BuNC)<SUB>2</SUB> and Ni(C<SUB>6</SUB>H<SUB>5</SUB>N=NC<SUB>6</SUB>H<SUB>5</SUB>)(<I>t</I>-BuNC)<SUB>2</SUB>. Ni(<I>trans</I>-HN=NH) (HNC)<SUB>2</SUB> is predicted to be more stable than Ni(<I>cis</I>-HN=NH)(HN)<SUB>2</SUB>. The increment in the C–C and N–N bond lengths effected by the complexation seems to well reflect the net effects of σ donation and π back-donation. For the isocyanide N–C bond, an approximately linear relationship is found to hold between the calculated bond index and the observed force constant. It is suggested that both the Ni–C(of acetylene) and Ni–N(of diimide) bondings tend to have greater covalent bond strengths as the electron-releasing ability of the isocyanide ligand increases.
- 公益社団法人 日本化学会の論文
著者
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Tatsumi Kazuyuki
Department Of Chemistry Graduate School Of Science And Research Center For Materials Science Nagoya
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Nakamura Akira
Department Oc Macromolecular Science Faculty Of Science Osaka University
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Otsuka Sei
Department of Chemistry, Faculty of Engineering Science, and Department of Polymer Science, Faculty of Science, Osaka University
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Fueno Takayuki
Department of Chemistry, Faculty of Engineering Science, Osaka University
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