On the structure and fluxionality of mononuclear complexes of naphthalene: A DFT investigation of (naphthalene)MCp (M = Sc, V, Mn, Fe, Ni) and related complexes

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• 作者：Karima Deramchi ; Boubekeur Maouche ; Lotfi Fadel ; Samia Kahlal ; Jean-Yves Saillard
• 关键词：Polyaromatic ligand ; Transition-metal complexes ; Haptotropic shifts ; DFT
• 刊名：Inorganica Chimica Acta
• 出版年：2012
• 出版时间：30 August, 2012
• 年：2012
• 卷：391
• 期：Complete
• 页码：98-104
• 全文大小：811 K

文摘

The coordination modes of naphthalene to a MCp metal moiety has been investigated in the series of first-row transition metals. Depending on the electron-richness of M, the coordination modes of naphthalene in the ground state configuration can be ¦Ç², ¦Ç⁴ or ¦Ç⁶. The ¦Ç³ or ¦Ç¹⁰ coordination mode are also possible in high-energy minima which are predicted to be reaction intermediates in haptotropic migration mechanisms interconverting degenerate ground state structures. Except for the M = Sc case, all the inter-ring haptotropic exchanges occur through a transition state or intermediate in which the metal moiety is bonded in an exocyclic way to the naphthalene ligand.