Mechanistic Studies of the 1,4-Polymerization of Butadiene According to the π-Allyl-Insertion Mechanism. 2. Density Functional Study of the C−C Bond Formation Reaction in Cationic and Neutral (η3-Crotyl)(η2-/η4-butadiene)nickel(II) Complexes [Ni(C4H7)(C4H6)]+, [Ni(C4H7)(C4H6)L]+(L = C2H4, PH3), and [Ni(C4H7)(C4H6)X] (X-= I-)

Sven Tobisch; Horst Bögel; Rudolf Taube

doi:10.1021/om9705923

Mechanistic Studies of the 1,4-Polymerization of Butadiene According to the π-Allyl-Insertion Mechanism. 2. Density Functional Study of the C−C Bond Formation Reaction in Cationic and Neutral (η3-Crotyl)(η2-/η4-butadiene)nickel(II) Complexes [Ni(C4H7)(C4H6)]+, [Ni(C4H7)(C4H6)L]+(L = C2H4, PH3), and [Ni(C4H7)(C4H6)X] (X-= I-)

Organometallics ◽

10.1021/om9705923 ◽

1998 ◽

Vol 17 (6) ◽

pp. 1177-1196 ◽

Cited By ~ 28

Author(s):

Sven Tobisch ◽

Horst Bögel ◽

Rudolf Taube

Keyword(s):

Density Functional ◽

Bond Formation ◽

Functional Study ◽

Mechanistic Studies ◽

Formation Reaction ◽

Density Functional Study ◽

Insertion Mechanism

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Mechanistic Studies of the 1,4-Polymerization of Butadiene According to the π-Allyl-Insertion Mechanism. 3. Density Functional Study of the C−C Bond Formation Reaction in Cationic “Ligand-Free” (η3:η2-Heptadienyl)(η2-/η4-butadiene)nickel(II) Complexes [Ni(C7H11)(C4H6)]+

Organometallics ◽

10.1021/om990356n ◽

1999 ◽

Vol 18 (25) ◽

pp. 5204-5218 ◽

Cited By ~ 33

Author(s):

Sven Tobisch ◽

Rudolf Taube

Keyword(s):

Density Functional ◽

Bond Formation ◽

Functional Study ◽

Mechanistic Studies ◽

Formation Reaction ◽

Density Functional Study ◽

Ligand Free ◽

Insertion Mechanism

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Mechanistic Studies of the 1,4-Cis Polymerization of Butadiene According to the π-Allyl Insertion Mechanism. 1. Density Functional Study of the C−C Bond Formation Reaction in Cationic (η3-Allyl)(η2-/η4-butadiene)nickel(II) Complexes [Ni(C3H5)(C4H6)]+and [Ni(C3H5)(C4H6)(C2H4)]+

Organometallics ◽

10.1021/om960038d ◽

1996 ◽

Vol 15 (16) ◽

pp. 3563-3571 ◽

Cited By ~ 24

Author(s):

Sven Tobisch ◽

Horst Bögel ◽

Rudolf Taube

Keyword(s):

Density Functional ◽

Bond Formation ◽

Functional Study ◽

Mechanistic Studies ◽

Formation Reaction ◽

Density Functional Study ◽

Insertion Mechanism

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Density functional study of the insertion mechanism for ethylene-styrene copolymerization with constrained geometry catalysts

The Journal of Chemical Physics ◽

10.1063/1.1581254 ◽

2003 ◽

Vol 119 (3) ◽

pp. 1824-1837 ◽

Cited By ~ 17

Author(s):

Sung Hoon Yang ◽

Won Ho Jo ◽

Seok Kyun Noh

Keyword(s):

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Constrained Geometry ◽

Insertion Mechanism

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An experimental and density functional study of the Sb–C bond activation and organo-Rh bond formation from the spontaneous decay of [RhCl3(SbPh3)3]

Polyhedron ◽

10.1016/j.poly.2009.07.062 ◽

2009 ◽

Vol 28 (17) ◽

pp. 3675-3684 ◽

Cited By ~ 4

Author(s):

Gabriella Tamasi ◽

Renzo Cini ◽

Djamaladdin G. Musaev ◽

Keiji Morokuma

Keyword(s):

Density Functional ◽

Bond Activation ◽

Bond Formation ◽

Spontaneous Decay ◽

Functional Study ◽

Density Functional Study

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A density functional study on the insertion mechanism and chain termination in Kaminsky-type catalysts; comparison of frontside and backside attack

Journal of Organometallic Chemistry ◽

10.1016/0022-328x(95)00110-c ◽

1995 ◽

Vol 497 (1-2) ◽

pp. 91-104 ◽

Cited By ~ 45

Author(s):

John C.W. Lohrenz ◽

Tom K. Woo ◽

Liangyou Fan ◽

Tom Ziegler

Keyword(s):

Density Functional ◽

Chain Termination ◽

Functional Study ◽

Density Functional Study ◽

Insertion Mechanism

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Density Functional Study of Hydrogen Bond Formation between Methanol and Organic Molecules Containing Cl, F, NH2, OH, and COOH Functional Groups

The Journal of Physical Chemistry A ◽

10.1021/jp204313f ◽

2011 ◽

Vol 115 (48) ◽

pp. 14054-14068 ◽

Cited By ~ 13

Author(s):

Stefan K. Kolev ◽

Petko St. Petkov ◽

Miroslav A. Rangelov ◽

Georgi N. Vayssilov

Keyword(s):

Hydrogen Bond ◽

Functional Groups ◽

Density Functional ◽

Organic Molecules ◽

Bond Formation ◽

Functional Study ◽

Hydrogen Bond Formation ◽

Density Functional Study

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Combinedab initio and density functional study of ring chain tautomerism in benzofurazan-1-oxide

Journal of Computational Chemistry ◽

10.1002/jcc.5 ◽

1996 ◽

Vol 17 (16) ◽

pp. 1848-1856 ◽

Cited By ~ 2

Author(s):

Guntram Rauhut

Keyword(s):

Density Functional ◽

Functional Study ◽

Density Functional Study

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Density Functional Study of the First-Row Transition-Metal Monoxides*

Zeitschrift für Physikalische Chemie ◽

10.1524/zpch.1996.1.1.039 ◽

1996 ◽

Vol 1 (1) ◽

pp. 39-49

Author(s):

J. Piechota ◽

M. Suffczyński

Keyword(s):

Transition Metal ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

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Predicted structures and electronic properties of gallium-indium clusters GamInn–m (n = 4, 6, 8 and m < n): A density functional study

Журнал структурной химии ◽

10.26902/jsc20180501 ◽

2018 ◽

Vol 59 (5) ◽

Keyword(s):

Electronic Properties ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

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Electronic structure of oxide, peroxide, and superoxide clusters of the 3d elements: A comparative density functional study

The Journal of Chemical Physics ◽

10.1063/1.2831583 ◽

2008 ◽

Vol 128 (9) ◽

pp. 094307 ◽

Cited By ~ 51

Author(s):

Ellie L. Uzunova ◽

Hans Mikosch ◽

Georgi St. Nikolov

Keyword(s):

Electronic Structure ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

3D Elements

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