E-Z selectivity and growing-chain isomerization reactions in 2-butene/ethene copolymerization by group 4 metallocenes

Luigi Cavallo; Paolo Corradini; Fabia Grisi; Pasquale Longo; Gaetano Guerra

E-Z selectivity and growing-chain isomerization reactions in 2-butene/ethene copolymerization by group 4 metallocenes

Luigi Cavallo, Paolo Corradini, Fabia Grisi, Pasquale Longo, Gaetano Guerra

Research output: Contribution to journal › Conference article › peer-review

Abstract

A large class of widely accepted mechanisms which allow an unprecedent tailoring of the polymerization catalytic systems for both Z and E isomers of internal olefins is investigated. The insertion reactions of Z- and E-butene with catalytic systems based on the C₂-symmetric Me₂Si(1-indenyl)₂ ligand (bisInd in the following) and on the C_s-symmetric Me₂Si(cyclopentadienyl-9-fluorenyl) ligand (CpFlu in the following) is studied. A double approach, based on combined quantum mechanics/molecular mechanics (QM/MM) techniques and on selected ethene/2-butene copolymerization runs is utilized. The insertion of Z-butene is favored with C_s-symmetric metallocenes, whereas insertion of E-butene should be favored with C_s-symmetric metallocenes.

Original language	English (US)
Pages (from-to)	395-396
Number of pages	2
Journal	American Chemical Society, Polymer Preprints, Division of Polymer Chemistry
Volume	41
Issue number	1
State	Published - Mar 2000
Externally published	Yes
Event	The San Francisco Meeting - San Francisco, CA, USA Duration: Mar 26 2000 → Mar 31 2000

ASJC Scopus subject areas

Polymers and Plastics

Cite this

@article{75edc4ef86004871a071621724c6843a,

title = "E-Z selectivity and growing-chain isomerization reactions in 2-butene/ethene copolymerization by group 4 metallocenes",

abstract = "A large class of widely accepted mechanisms which allow an unprecedent tailoring of the polymerization catalytic systems for both Z and E isomers of internal olefins is investigated. The insertion reactions of Z- and E-butene with catalytic systems based on the C2-symmetric Me2Si(1-indenyl)2 ligand (bisInd in the following) and on the Cs-symmetric Me2Si(cyclopentadienyl-9-fluorenyl) ligand (CpFlu in the following) is studied. A double approach, based on combined quantum mechanics/molecular mechanics (QM/MM) techniques and on selected ethene/2-butene copolymerization runs is utilized. The insertion of Z-butene is favored with Cs-symmetric metallocenes, whereas insertion of E-butene should be favored with Cs-symmetric metallocenes.",

author = "Luigi Cavallo and Paolo Corradini and Fabia Grisi and Pasquale Longo and Gaetano Guerra",

year = "2000",

month = mar,

language = "English (US)",

volume = "41",

pages = "395--396",

journal = "American Chemical Society, Polymer Preprints, Division of Polymer Chemistry",

issn = "0032-3934",

number = "1",

note = "The San Francisco Meeting ; Conference date: 26-03-2000 Through 31-03-2000",

}

E-Z selectivity and growing-chain isomerization reactions in 2-butene/ethene copolymerization by group 4 metallocenes. / Cavallo, Luigi; Corradini, Paolo; Grisi, Fabia et al.
In: American Chemical Society, Polymer Preprints, Division of Polymer Chemistry, Vol. 41, No. 1, 03.2000, p. 395-396.

Research output: Contribution to journal › Conference article › peer-review

TY - JOUR

T1 - E-Z selectivity and growing-chain isomerization reactions in 2-butene/ethene copolymerization by group 4 metallocenes

AU - Cavallo, Luigi

AU - Corradini, Paolo

AU - Grisi, Fabia

AU - Longo, Pasquale

AU - Guerra, Gaetano

PY - 2000/3

Y1 - 2000/3

N2 - A large class of widely accepted mechanisms which allow an unprecedent tailoring of the polymerization catalytic systems for both Z and E isomers of internal olefins is investigated. The insertion reactions of Z- and E-butene with catalytic systems based on the C2-symmetric Me2Si(1-indenyl)2 ligand (bisInd in the following) and on the Cs-symmetric Me2Si(cyclopentadienyl-9-fluorenyl) ligand (CpFlu in the following) is studied. A double approach, based on combined quantum mechanics/molecular mechanics (QM/MM) techniques and on selected ethene/2-butene copolymerization runs is utilized. The insertion of Z-butene is favored with Cs-symmetric metallocenes, whereas insertion of E-butene should be favored with Cs-symmetric metallocenes.

AB - A large class of widely accepted mechanisms which allow an unprecedent tailoring of the polymerization catalytic systems for both Z and E isomers of internal olefins is investigated. The insertion reactions of Z- and E-butene with catalytic systems based on the C2-symmetric Me2Si(1-indenyl)2 ligand (bisInd in the following) and on the Cs-symmetric Me2Si(cyclopentadienyl-9-fluorenyl) ligand (CpFlu in the following) is studied. A double approach, based on combined quantum mechanics/molecular mechanics (QM/MM) techniques and on selected ethene/2-butene copolymerization runs is utilized. The insertion of Z-butene is favored with Cs-symmetric metallocenes, whereas insertion of E-butene should be favored with Cs-symmetric metallocenes.

UR - http://www.scopus.com/inward/record.url?scp=0033743801&partnerID=8YFLogxK

M3 - Conference article

AN - SCOPUS:0033743801

SN - 0032-3934

VL - 41

SP - 395

EP - 396

JO - American Chemical Society, Polymer Preprints, Division of Polymer Chemistry

JF - American Chemical Society, Polymer Preprints, Division of Polymer Chemistry

IS - 1

T2 - The San Francisco Meeting

Y2 - 26 March 2000 through 31 March 2000

ER -

E-Z selectivity and growing-chain isomerization reactions in 2-butene/ethene copolymerization by group 4 metallocenes

Abstract

ASJC Scopus subject areas

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