Thereotical studies on the Structures of Organometallic Compounds with BF Ligands: Fluoroborylene Ir

论文发布时间：[2010-01-26] 范文大全编辑：Voive.net

所有作者：绪连彩李前树

作者单位：北京理工大学化学物理所

论文摘要：The related iron carbonyl fluoroborylene complexes Fe(BF)(CO)n (n = ４，３) and Fe２(BF)２(CO)n (n = ７，６) are compared with the isoelectronic Fe(CO)n+１ and Fe２(CO)n+２ as well as the thiocarbonyls Fe(CS)(CO)n and Fe２(CS)２(CO)n using density functional theory。 For Fe(BF)(CO)４ the axially and equatorially substituted trigonal bipyramidal structures are predicted to be nearly degenerate as is the case for Fe(CS)(CO)４。 The lowest energy structures for Fe(BF)(CO)３ are derived from the trigonal bipyramidal Fe(BF)(CO)４ structures by removal of CO groups。 For the binuclear derivatives Fe２(BF)２(CO)n (n = ７，６) structures with BF bridges are preferred energetically over structures with CO bridges。 The lowest energy structure for Fe２(BF)２(CO)７ is thus predicted to be similar to the well-known triply bridged Fe２(CO)９ structure but with two bridging BF groups and one bridging CO group。

关键词： iron carbonyl fluoroborylene DFT bridging CO singlet

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