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-)

1998 ◽  
Vol 17 (6) ◽  
pp. 1177-1196 ◽  
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

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

2003 ◽  
Vol 119 (3) ◽  
pp. 1824-1837 ◽  
Author(s):  
Sung Hoon Yang ◽  
Won Ho Jo ◽  
Seok Kyun Noh
Keyword(s):  
Density Functional ◽  
Functional Study ◽  
Density Functional Study ◽  
Constrained Geometry ◽  
Insertion Mechanism

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 ◽  
2009 ◽  
Vol 28 (17) ◽  
pp. 3675-3684 ◽  
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

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

1995 ◽  
Vol 497 (1-2) ◽  
pp. 91-104 ◽  
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

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

2011 ◽  
Vol 115 (48) ◽  
pp. 14054-14068 ◽  
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

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

10.1002/jcc.5 ◽  
1996 ◽  
Vol 17 (16) ◽  
pp. 1848-1856 ◽  
Author(s):  
Guntram Rauhut
Keyword(s):  
Density Functional ◽  
Functional Study ◽  
Density Functional Study

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

1996 ◽  
Vol 1 (1) ◽  
pp. 39-49
Author(s):  
J. Piechota ◽  
M. Suffczyński
Keyword(s):  
Transition Metal ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study

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

2008 ◽  
Vol 128 (9) ◽  
pp. 094307 ◽  
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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