Computational insight into catalytic control of poly(ethylene-methyl acrylate) topology

被引：59

作者：

Haras, Alicja

Anderson, Grant D. W.

Michalak, Artur

Rieger, Bernhard

Ziegler, Tom

机构：

[1] Univ Calgary, Dept Chem, Calgary, AB T2N 1N4, Canada

[2] Jagiellonian Univ, Dept Theoret Chem, PL-30060 Krakow, Poland

[3] Univ Ulm, Dept Inorgan Chem Mat Sci & Catalysis 2, D-89081 Ulm, Germany

来源：

ORGANOMETALLICS | 2006年 / 25卷 / 19期

关键词：

D O I：

10.1021/om060250+

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Drent et al. have recently reported on a neutral Pd(II)-based complex with a bidentate sulfonate ligand that is able to copolymerize ethylene (E) and methacrylate (MA) into linear EMA polymers. We report here on a theoretical study that examines the Drent system and compares it to the cationic Brookhart catalyst, which affords branched EMA polymers with MA units at the end of the branches.

引用

收藏

页码：4491 / 4497

页数：7

相关论文

共 35 条

[21] DFT studies on the copolymerization of α-olefins with polar monomers:: Ethylene-methyl acrylate copolymerization catalyzed by a Pd-based diimine catalyst [J].

Michalak, A ;

Ziegler, T .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2001, 123 (49) :12266-12278

[22] Palladium-catalyzed polymerization of propene: DFT model studies [J].

Michalak, A ;

Ziegler, T .

ORGANOMETALLICS, 1999, 18 (20) :3998-4004

[23] DFT studies on isomerization reactions in the copolymerization of ethylene and methyl acrylate catalyzed by Ni-diimine and Pd-diimine complexes [J].

Mitoraj, M ;

Michalak, A .

JOURNAL OF MOLECULAR MODELING, 2005, 11 (4-5) :341-350

[24]

PERDEW JP, 1986, PHYS REV B, V34, P7406, DOI 10.1103/PhysRevB.34.7406

[25] DENSITY-FUNCTIONAL APPROXIMATION FOR THE CORRELATION-ENERGY OF THE INHOMOGENEOUS ELECTRON-GAS [J].

PERDEW, JP .

PHYSICAL REVIEW B, 1986, 33 (12) :8822-8824

[26] Computational insights on the challenges for polymerizing polar monomers [J].

Philipp, DM ;

Muller, RP ;

Goddard, WA ;

Storer, J ;

McAdon, M ;

Mullins, M .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2002, 124 (34) :10198-10210

[27] Mechanistic studies of the palladium(II)-catalyzed copolymerization of ethylene with carbon monoxide [J].

Rix, FC ;

Brookhart, M ;

White, PS .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1996, 118 (20) :4746-4764

[28] Modeling ethylene/methyl methacrylate and ethylene/methacrylic acid copolymers using acyclic diene metathesis chemistry [J].

Schwendeman, JE ;

Wagener, KB .

MACROMOLECULES, 2004, 37 (11) :4031-4037

[29] Measurement of the barrier to β-hydride elimination in β-agostic palladium-ethyl complex:: A model for the energetics of chain-walking in (α-diimine)PdR+ olefin polymerization catalysts [J].

Shultz, LH ;

Brookhart, M .

ORGANOMETALLICS, 2001, 20 (19) :3975-3982

[30] PERTURBATION-THEORY APPROACH TO RELATIVISTIC CALCULATIONS .2. MOLECULES [J].

SNIJDERS, JG ;

BAERENDS, EJ ;

ROS, P .

MOLECULAR PHYSICS, 1979, 38 (06) :1909-1929

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