Dependence of the Structure and Stability of Cyclocumulenes and Cyclopropenes on the Replacement of the CH2 Group by Titanocene and Zirconocene: A Density Functional Theory Study

Density functional theory (DFT) studies of the energetics of the isomers of C5H4cyclocumulene (1), ethynylcyclopropene (2), diethynylmethane (3), and their organometallic analogues obtained by replacing the CH2 groups by Cp2Ti and Cp2Zr (4−6)show that the relative energies of the hydrocarbons are...

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Veröffentlicht in:	Organometallics 2002-05, Vol.21 (11), p.2254-2261
Hauptverfasser:	Jemmis, Eluvathingal D, Phukan, Ashwini Kumar, Giju, Kalathingal T
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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