期刊
JOURNAL OF ORGANOMETALLIC CHEMISTRY
卷 1004, 期 -, 页码 -出版社
ELSEVIER SCIENCE SA
DOI: 10.1016/j.jorganchem.2023.122949
关键词
Diazaphospholyl metal compplexes; Ruthenium; Metal carbonyls; Metal-metal bonding; Density functional theory
The structures and energies of complexes containing (Me2C2N2P)2Ru2(CO)n and (Me2C2N2P)2Fe2(CO)n have been studied. Low-energy structures are characterized by the presence of bridging diazaphospholyl rings, while higher-energy structures involve different ligand structures.
The structures and energies of the (Me2C2N2P)2Ru2(CO)n (n = 4, 3) complexes of the four isomeric diazaphospholyl ligands have been studied by density functional theory. Most of the low-energy structures in these systems have one or both diazaphospholyl rings bridging a central Ru-Ru bond through Ru-N and/or Ru-P bonds without involvement of the other three ring atoms. A few higher energy structures are found in these systems having either terminal pentahapto 15-Me2C2N2P ligands or bridging 15,11-Me2C2N2P ligands bonded to one ruthenium atom as a pentahapto ligand and to the other ruthenium atom through a P -> Ru or N -> Ru dative bond. The potential surfaces of the analogous iron systems (Me2C2N2P)2Fe2(CO)n (n = 4, 3) are complicated considerably by other triplet and even quintet structures of comparable energies to structures analogous to the low-energy ruthenium structures. This relates to the lower ligand field strengths of iron complexes as compared with their ruthenium analogues.
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