Molecular modeling of the regiochemistry of olefin insertion with single-site polymerization catalysts

A. Correa; Giovanni Talarico; L. Cavallo

doi:10.1134/S0023158406020030

Molecular modeling of the regiochemistry of olefin insertion with single-site polymerization catalysts

A. Correa^*, Giovanni Talarico, L. Cavallo

^*Corresponding author for this work

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

7 Scopus citations

Abstract

The regiochemistry of propene insertion promoted by metallocene and postmetallocene Column 4 metal catalysts is investigated with quantum mechanics techniques. It is shown that steric effects dominate the regiochemistry of monomer insertion with classical metallocene-based catalysts, whereas both electronic and steric effects contribute to the regiochemistry of propene insertion with postmetallocene catalysts.

Original language	English (US)
Pages (from-to)	170-175
Number of pages	6
Journal	Kinetics and Catalysis
Volume	47
Issue number	2
DOIs	https://doi.org/10.1134/S0023158406020030
State	Published - Mar 2006
Externally published	Yes

ASJC Scopus subject areas

Catalysis
General Chemistry
Modeling and Simulation
Computer Science Applications

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title = "Molecular modeling of the regiochemistry of olefin insertion with single-site polymerization catalysts",

abstract = "The regiochemistry of propene insertion promoted by metallocene and postmetallocene Column 4 metal catalysts is investigated with quantum mechanics techniques. It is shown that steric effects dominate the regiochemistry of monomer insertion with classical metallocene-based catalysts, whereas both electronic and steric effects contribute to the regiochemistry of propene insertion with postmetallocene catalysts.",

author = "A. Correa and Giovanni Talarico and L. Cavallo",

year = "2006",

month = mar,

doi = "10.1134/S0023158406020030",

language = "English (US)",

volume = "47",

pages = "170--175",

journal = "Kinetics and Catalysis",

issn = "0023-1584",

publisher = "Maik Nauka Publishing / Springer SBM",

number = "2",

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T1 - Molecular modeling of the regiochemistry of olefin insertion with single-site polymerization catalysts

AU - Correa, A.

AU - Talarico, Giovanni

AU - Cavallo, L.

PY - 2006/3

Y1 - 2006/3

N2 - The regiochemistry of propene insertion promoted by metallocene and postmetallocene Column 4 metal catalysts is investigated with quantum mechanics techniques. It is shown that steric effects dominate the regiochemistry of monomer insertion with classical metallocene-based catalysts, whereas both electronic and steric effects contribute to the regiochemistry of propene insertion with postmetallocene catalysts.

AB - The regiochemistry of propene insertion promoted by metallocene and postmetallocene Column 4 metal catalysts is investigated with quantum mechanics techniques. It is shown that steric effects dominate the regiochemistry of monomer insertion with classical metallocene-based catalysts, whereas both electronic and steric effects contribute to the regiochemistry of propene insertion with postmetallocene catalysts.

UR - http://www.scopus.com/inward/record.url?scp=33745265672&partnerID=8YFLogxK

U2 - 10.1134/S0023158406020030

DO - 10.1134/S0023158406020030

M3 - Article

AN - SCOPUS:33745265672

SN - 0023-1584

VL - 47

SP - 170

EP - 175

JO - Kinetics and Catalysis

JF - Kinetics and Catalysis

IS - 2

ER -

Molecular modeling of the regiochemistry of olefin insertion with single-site polymerization catalysts

Abstract

ASJC Scopus subject areas

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