Doubly bridged ansa-zirconocenes based on the norbornadiene skeleton: A quantum mechanical and molecular mechanics study

Luigi Cavallo; Paolo Corradini; Gaetano Guerra; Luigi Resconi

doi:10.1021/om9502704

Doubly bridged ansa-zirconocenes based on the norbornadiene skeleton: A quantum mechanical and molecular mechanics study

Luigi Cavallo^*, Paolo Corradini, Gaetano Guerra, Luigi Resconi

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

16 Scopus citations

Abstract

A quantum mechanical study on the feasibility of doubly bridged ansa-zirconocenes based on the norbornadiene skeleton is presented. The enantioselectivity for the propene polymerization by these zirconocenes both with C₂ and C_s symmetry has been investigated by molecular mechanics analysis on models of catalytic intermediates corresponding to the monomer coordination step as well as on models of pseudotransition states relative to the possible monomer insertion reaction. According to our analyses, for suitable substitutions of the norbornadiene skeleton, the models are highly enantioselective. This suggests that both isotactic and syndiotactic polyolefins could be prepared by the corresponding catalytic systems.

Original language	English (US)
Pages (from-to)	2254-2263
Number of pages	10
Journal	Organometallics
Volume	15
Issue number	9
DOIs	https://doi.org/10.1021/om9502704
State	Published - Apr 30 1996
Externally published	Yes

ASJC Scopus subject areas

Physical and Theoretical Chemistry
Organic Chemistry
Inorganic Chemistry

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title = "Doubly bridged ansa-zirconocenes based on the norbornadiene skeleton: A quantum mechanical and molecular mechanics study",

abstract = "A quantum mechanical study on the feasibility of doubly bridged ansa-zirconocenes based on the norbornadiene skeleton is presented. The enantioselectivity for the propene polymerization by these zirconocenes both with C2 and Cs symmetry has been investigated by molecular mechanics analysis on models of catalytic intermediates corresponding to the monomer coordination step as well as on models of pseudotransition states relative to the possible monomer insertion reaction. According to our analyses, for suitable substitutions of the norbornadiene skeleton, the models are highly enantioselective. This suggests that both isotactic and syndiotactic polyolefins could be prepared by the corresponding catalytic systems.",

author = "Luigi Cavallo and Paolo Corradini and Gaetano Guerra and Luigi Resconi",

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T2 - A quantum mechanical and molecular mechanics study

AU - Cavallo, Luigi

AU - Corradini, Paolo

AU - Guerra, Gaetano

AU - Resconi, Luigi

PY - 1996/4/30

Y1 - 1996/4/30

N2 - A quantum mechanical study on the feasibility of doubly bridged ansa-zirconocenes based on the norbornadiene skeleton is presented. The enantioselectivity for the propene polymerization by these zirconocenes both with C2 and Cs symmetry has been investigated by molecular mechanics analysis on models of catalytic intermediates corresponding to the monomer coordination step as well as on models of pseudotransition states relative to the possible monomer insertion reaction. According to our analyses, for suitable substitutions of the norbornadiene skeleton, the models are highly enantioselective. This suggests that both isotactic and syndiotactic polyolefins could be prepared by the corresponding catalytic systems.

AB - A quantum mechanical study on the feasibility of doubly bridged ansa-zirconocenes based on the norbornadiene skeleton is presented. The enantioselectivity for the propene polymerization by these zirconocenes both with C2 and Cs symmetry has been investigated by molecular mechanics analysis on models of catalytic intermediates corresponding to the monomer coordination step as well as on models of pseudotransition states relative to the possible monomer insertion reaction. According to our analyses, for suitable substitutions of the norbornadiene skeleton, the models are highly enantioselective. This suggests that both isotactic and syndiotactic polyolefins could be prepared by the corresponding catalytic systems.

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JO - Organometallics

JF - Organometallics

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ER -

Doubly bridged ansa-zirconocenes based on the norbornadiene skeleton: A quantum mechanical and molecular mechanics study

Abstract

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