A density functional study on the activation of hydrogen-hydrogen and hydrogen-carbon bonds by Cp2Sc-H and Cp2Sc-CH3

T. Ziegler; E. Folga; A. Berces

doi:10.1021/ja00055a037

A density functional study on the activation of hydrogen-hydrogen and hydrogen-carbon bonds by Cp2Sc-H and Cp2Sc-CH3

Journal of the American Chemical Society ◽

10.1021/ja00055a037 ◽

1993 ◽

Vol 115 (2) ◽

pp. 636-646 ◽

Cited By ~ 83

Author(s):

T. Ziegler ◽

E. Folga ◽

A. Berces

Keyword(s):

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Carbon Bonds

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The migratory insertion of carbon monoxide and methyl isocyanide into zirconium?carbon and titanium?carbon bonds anchored to a calix[4]arene moiety: a dynamical density functional study

Theoretical Chemistry Accounts ◽

10.1007/s00214-003-0472-0 ◽

2003 ◽

Vol 110 (3) ◽

pp. 196-204 ◽

Cited By ~ 7

Author(s):

Filippo De Angelis ◽

Simona Fantacci ◽

Antonio Sgamellotti ◽

Nazzareno Re

Keyword(s):

Carbon Monoxide ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Migratory Insertion ◽

Carbon Bonds ◽

Methyl Isocyanide

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Dynamical Density Functional Study of the Multistep CO Insertion into Zirconium−Carbon Bonds Anchored to a Calix[4]arene Moiety

Organometallics ◽

10.1021/om010509i ◽

2001 ◽

Vol 20 (19) ◽

pp. 4031-4039 ◽

Cited By ~ 8

Author(s):

S. Fantacci ◽

F. De Angelis ◽

A. Sgamellotti ◽

N. Re

Keyword(s):

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Co Insertion ◽

Carbon Bonds

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ChemInform Abstract: A Density Functional Study on the Strength of the Metal Bonds in Co2( CO)8 and Mn2(CO)10 and the Metal-Hydrogen and Metal-Carbon Bonds in R- Mn(CO)5 and R-Co(CO)4

ChemInform ◽

10.1002/chin.199342030 ◽

2010 ◽

Vol 24 (42) ◽

pp. no-no

Author(s):

E. FOLGA ◽

T. ZIEGLER

Keyword(s):

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Carbon Bonds ◽

Metal Bonds

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A density functional study on the strength of the metal bonds in Co2(CO)8 and Mn2(CO)10 and the metal-hydrogen and metal-carbon bonds in R-Mn(CO)5 and R-Co(CO)4

Journal of the American Chemical Society ◽

10.1021/ja00065a031 ◽

1993 ◽

Vol 115 (12) ◽

pp. 5169-5176 ◽

Cited By ~ 58

Author(s):

Elzbieta Folga ◽

Tom Ziegler

Keyword(s):

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Carbon Bonds ◽

Metal Bonds

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A Dynamic Density Functional Study of the Stepwise Migratory Insertion of Isocyanides into Zirconium−Carbon Bonds Anchored to a Calix[4]arene Moiety

Organometallics ◽

10.1021/om020250j ◽

2002 ◽

Vol 21 (20) ◽

pp. 4090-4098 ◽

Cited By ~ 5

Author(s):

Simona Fantacci ◽

Filippo De Angelis ◽

Antonio Sgamellotti ◽

Nazzareno Re

Keyword(s):

Density Functional ◽

Functional Study ◽

Dynamic Density ◽

Density Functional Study ◽

Migratory Insertion ◽

Carbon Bonds

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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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Density functional study of non-isothermal hard sphere fluids

Molecular Physics ◽

10.1080/00268976.2021.1875077 ◽

2021 ◽

pp. e1875077

Author(s):

Wenhan Jia ◽

Isamu Kusaka

Keyword(s):

Hard Sphere ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

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