A Density Functional Study of β-Hydride and Methyl Migratory Insertion in CpM(PH3)(CH2CH2)R+(M = Co, Rh, Ir; R = H, CH3)

Yunzhu Han; Liqun Deng; Tom Ziegler

doi:10.1021/ja9700156

A Density Functional Study of β-Hydride and Methyl Migratory Insertion in CpM(PH3)(CH2CH2)R+(M = Co, Rh, Ir; R = H, CH3)

Journal of the American Chemical Society ◽

10.1021/ja9700156 ◽

1997 ◽

Vol 119 (25) ◽

pp. 5939-5945 ◽

Cited By ~ 22

Author(s):

Yunzhu Han ◽

Liqun Deng ◽

Tom Ziegler

Keyword(s):

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Migratory Insertion

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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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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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Density Functional Study of the Migratory Insertion Step in the Carbonylation of Methanol Catalyzed by [M(CO)2I2]-(M = Rh, Ir)

Organometallics ◽

10.1021/om9910221 ◽

2000 ◽

Vol 19 (10) ◽

pp. 1973-1982 ◽

Cited By ~ 37

Author(s):

Minserk Cheong ◽

Rochus Schmid ◽

Tom Ziegler

Keyword(s):

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Migratory Insertion

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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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Charge transport properties in functionalized triphenylene and coronene derivatives: a density functional study using different functionals

Molecular Crystals and Liquid Crystals ◽

10.1080/15421406.2020.1870201 ◽

2021 ◽

pp. 1-15

Author(s):

Ziran Chen ◽

Yujin Zhang ◽

Yuan Li ◽

Wenhao Yu

Keyword(s):

Charge Transport ◽

Transport Properties ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

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Density Functional Study of Metal-to-Ligand Charge Transfer and Hole-Hopping in Ruthenium(II) Complexes with Alkyl-Substituted Bipyridine Ligands

ACS Omega ◽

10.1021/acsomega.0c01199 ◽

2020 ◽

Author(s):

Salmahaminati ◽

Minori Abe ◽

Indra Purnama ◽

Jacob Yan Mulyana ◽

Masahiko Hada

Keyword(s):

Charge Transfer ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Ligand Charge Transfer

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