Journal
ORGANOMETALLICS
Volume 22, Issue 17, Pages 3466-3470Publisher
AMER CHEMICAL SOC
DOI: 10.1021/om0302950
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Density functional theory calculations at the B3LYP level were performed to study the electronic structure of a recently synthesized zirconocene complex, Cp2ZrCHRCCCHR (R = SiMe3). Through detailed bonding analyses and stability studies, we conclude that the originally proposed metallacyclopentyne form cannot adequately describe the complex. Instead, a resonance hybrid between a cumulene complex form and a metallacyclopentyne Lewis structure is required to account for the structure and stability of the complex.
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