DENSITY-FUNCTIONAL STUDY OF THE INSERTION STEP IN OLEFIN POLYMERIZATION BY METALLOCENE AND CONSTRAINED-GEOMETRY CATALYSTS

被引：106

作者：

WOO, TK

FAN, L

ZIEGLER, T

机构：

[1] NOVACOR RES & TECHNOL CORP, CALGARY T2C 7K4, AB, CANADA

[2] UNIV CALGARY, DEPT CHEM, CALGARY T2N 1N4, ALBERTA, CANADA

来源：

ORGANOMETALLICS | 1994年 / 13卷 / 02期

关键词：

D O I：

10.1021/om00014a012

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Nonlocal density functional (DF) calculations have been carried out on the insertion of ethylene into the metal-CH3 bond of the Kaminsky type metallocenes (KTM) Cp2ZrCH3+ (2), (SiH2CP2)ZrCH3+ (3), Cp2ScCH3+ (4), and (SiH2(Cp)NH)ZrCH3+ (5).

引用

页码：432 / 433

页数：2

共 21 条

[1]

Baerends E. J., 1992, J COMPUT PHYS, V99, P84, DOI DOI 10.1016/0021-9991(92)90277-6

[2] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].

BECKE, AD .

PHYSICAL REVIEW A, 1988, 38 (06) :3098-3100

[3] ETHYLENE INSERTION AND BETA-HYDROGEN ELIMINATION FOR PERMETHYLSCANDOCENE ALKYL COMPLEXES - A STUDY OF THE CHAIN PROPAGATION AND TERMINATION STEPS IN ZIEGLER-NATTA POLYMERIZATION OF ETHYLENE [J].

BURGER, BJ ;

THOMPSON, ME ;

COTTER, WD ;

BERCAW, JE .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1990, 112 (04) :1566-1577

[4]

CANICH JA, 1991, Patent No. 4257

[5] INVESTIGATIONS OF THE MAGNITUDE OF STERIC AND ALPHA-DEUTERIUM KINETIC ISOTOPE EFFECTS IN A CARBON CARBON BOND-FORMING REACTION OF A PERMETHYLSCANDOCENE COMPLEX [J].

COTTER, WD ;

BERCAW, JE .

JOURNAL OF ORGANOMETALLIC CHEMISTRY, 1991, 417 (1-2) :C1-C6

[6] A COMBINED DENSITY-FUNCTIONAL AND INTRINSIC REACTION COORDINATE STUDY ON THE GROUND-STATE ENERGY SURFACE OF H2CO [J].

DENG, LQ ;

ZIEGLER, T ;

FAN, LY .

JOURNAL OF CHEMICAL PHYSICS, 1993, 99 (05) :3823-3835

[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] AN ABINITIO MO AND MM STUDY OF HOMOGENEOUS OLEFIN POLYMERIZATION WITH SILYLENE-BRIDGED ZIRCONOCENE CATALYST AND ITS REGIOSELECTIVITY AND STEREOSELECTIVITY [J].

KAWAMURAKURIBAYASHI, H ;

KOGA, N ;

MOROKUMA, K .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1992, 114 (22) :8687-8694

[9]

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

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

PERDEW, JP .

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

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