The coordination of azepine to transition-metal complexes: A DFT analysis

详细信息    查看全文

• 作者：Sara Farah ; Hanane Korichi ; Saber-Mustapha Zendaoui ; Jean-Yves Saillard ; Bachir Zouchoune
• 关键词：Electronic structure ; Azepine ligand ; Coordination chemistry
• 刊名：Inorganica Chimica Acta
• 出版年：2009
• 出版时间：1 August 2009
• 年：2009
• 卷：362
• 期：10
• 页码：3541-3546
• 全文大小：586 K

文摘

DFT calculations with full geometry optimizations have been carried out on a series of real and hypothetical compounds of the CpM(C₆NH₇) and (CO)₃M(C₆NH₇) (M = transition-metal) type. A rationalization of the bonding in all the known compounds and in hypothetical complexes is provided. Depending on the electron count and the nature of the metal, the azepine ligand can bind to the metal through the η¹, η², η⁴, η⁶, or η⁷ coordination mode.