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
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
[1]  
[Anonymous], [No title captured], DOI DOI 10.1016/0021-9991(92)90277-6
[2]   Self-consistent molecular Hartree-Fock-Slater calculations - I. The computational procedure [J].
Baerends, E. J. ;
Ellis, D. E. ;
Ros, P. .
CHEMICAL PHYSICS, 1973, 2 (01) :41-51
[3]   Self-consistent molecular Hartree-Fock-Slater calculations - II. The effect of exchange scaling in some small molecules [J].
Baerends, E. J. ;
Ros, P. .
CHEMICAL PHYSICS, 1973, 2 (01) :52-59
[4]   DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].
BECKE, AD .
PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100
[5]   Density functional study of neutral salicylaldiminato nickel(II) complexes as olefin polymerization catalysts [J].
Chan, MSW ;
Deng, LQ ;
Ziegler, T .
ORGANOMETALLICS, 2000, 19 (14) :2741-2750
[6]   Palladium catalysed copolymerisation of ethene with alkylacrylates:: polar comonomer built into the linear polymer chain [J].
Drent, E ;
van Dijk, R ;
van Ginkel, R ;
van Oort, B ;
Pugh, RI .
CHEMICAL COMMUNICATIONS, 2002, (07) :744-745
[7]   NONLOCAL DENSITY FUNCTIONAL THEORY AS A PRACTICAL TOOL IN CALCULATIONS ON TRANSITION-STATES AND ACTIVATION-ENERGIES - APPLICATIONS TO ELEMENTARY REACTION STEPS IN ORGANIC-CHEMISTRY [J].
FAN, LY ;
ZIEGLER, T .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1992, 114 (27) :10890-10897
[8]  
Fonseca C.G., 1995, METHODS TECHNIQUES C, P305
[9]   Comparative study on catalytic systems for the alternating and nonalternating CO/ethene copolymerization [J].
Haras, A ;
Michalak, A ;
Rieger, B ;
Ziegler, T .
ORGANOMETALLICS, 2006, 25 (04) :946-953
[10]   Theoretical analysis of factors controlling the nonalternating CO/C2H4 copolymerization [J].
Haras, A ;
Michalak, A ;
Rieger, B ;
Ziegler, T .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2005, 127 (24) :8765-8774