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Volumn 16, Issue 18, 1997, Pages 3889-3894

Zirconium-alkyl isomerizations in zirconocene-catalyzed olefin polymerization: A density functional study

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EID: 0001094242     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om970227b     Document Type: Article
Times cited : (77)

References (64)
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    • note
    • The olefin in complex E-4 has a bonding energy of 98 kJ/mol relative to the dissociated species.
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    • 5 ring ligands.
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    • 2Sc-propyl.
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    • note
    • The energy of the doubly β-agostic cation B-5 is calculated to be 5 kJ/mol lower than that of a singly β-agostic cation analogous to P-5.
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    • note
    • Not considered here is a rotation of the two olefin termini of the isobutene ligand relative to each other.
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    • note
    • s-symmetric geometry with the H atoms at C(2) and C(3) in contact with the Zr center and the C(1)-C(4) olefin plane in the zirconocene bisector plane. For the activation energy of this rearrange-ment we find a value of 80 kj/mol.
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    • note
    • 5-ring centroids in B-1 and B-2.


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