Bis(η5-cyclopentadienyl)titanium(II) in the gas phase:
作者： Miroslav Polášek , Jiří Kubišta
DOI: 10.1016/J.JORGANCHEM.2007.06.014
关键词:
摘要: Abstract Bis(η5-cyclopentadienyl)titanium(II), titanocene, was generated in the gas phase by a thermolysis of titanocene complex with bis(trimethylsilyl)acetylene. This elusive compound characterized means mass spectrometric methods. Density functional theory (DFT) calculations indicated that triplet ground state is kinetically stable towards unimolecular isomerizations. Based on DFT calculated energetics, mechanism formation dimer, proposed, which based bis(η5-cyclopentadienyl)titanium hydride as key intermediate.
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