The Quest for Ring Opening of Oxaphosphirane Complexes: A Coupled-Cluster and Density Functional Study of CH3PO Isomers and Their Cr(CO)5Complexes

Oliver Krahe; Frank Neese; Rainer Streubel

doi:10.1002/chem.200801494

The Quest for Ring Opening of Oxaphosphirane Complexes: A Coupled-Cluster and Density Functional Study of CH3PO Isomers and Their Cr(CO)5Complexes

Chemistry - A European Journal ◽

10.1002/chem.200801494 ◽

2009 ◽

Vol 15 (11) ◽

pp. 2594-2601 ◽

Cited By ~ 33

Author(s):

Oliver Krahe ◽

Frank Neese ◽

Rainer Streubel

Keyword(s):

Ring Opening ◽

Density Functional ◽

Functional Study ◽

Coupled Cluster ◽

Density Functional Study

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Density Functional Study of the Insertion and Ring-Opening Mechanism of MCP over Cp2LaH and Cp2LuH Catalysts

Journal of the American Chemical Society ◽

10.1021/ja036636i ◽

2003 ◽

Vol 125 (52) ◽

pp. 16210-16212 ◽

Cited By ~ 13

Author(s):

Yi Luo ◽

Parasuraman Selvam ◽

Akira Endou ◽

Momoji Kubo ◽

Akira Miyamoto

Keyword(s):

Ring Opening ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

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A semi-empirical and density functional study on the origin of regioselective epoxy-ring opening of 2′3′-lyxoanhydrothymidine

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2003.12.010 ◽

2004 ◽

Vol 673 (1-3) ◽

pp. 127-132 ◽

Cited By ~ 1

Author(s):

Bishwajit Ganguly

Keyword(s):

Ring Opening ◽

Density Functional ◽

Functional Study ◽

Epoxy Ring ◽

Density Functional Study ◽

Epoxy Ring Opening ◽

Semi Empirical

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Do Möbius Silabenzene and Möbius Phosphabenzene Exist? Ab Initio MO and Density Functional Study of Electrocyclic Ring-Opening Reactions of Hetero-Dewar Benzenes Containing Silicon or Phosphorus

Organometallics ◽

10.1021/om034103c ◽

2003 ◽

Vol 22 (26) ◽

pp. 5454-5462 ◽

Cited By ~ 6

Author(s):

Jebakumar Jeevanandam ◽

E. J. Padma Malar ◽

R. Gopalan

Keyword(s):

Ab Initio ◽

Ring Opening ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Ring Opening Reactions ◽

Ab Initio Mo

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Retro [2 + 2 + 2] Ring Opening in Tricyclobutabenzene Derivatives. Thermochemistry and Reaction Barriers. A Theoretical Hybrid Density Functional Study

The Journal of Organic Chemistry ◽

10.1021/jo025667d ◽

2002 ◽

Vol 67 (18) ◽

pp. 6382-6386 ◽

Cited By ~ 3

Author(s):

Amnon Stanger

Keyword(s):

Ring Opening ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

Reaction Barriers ◽

Hybrid Density Functional

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Spin and charge distribution in iron porphyrin models: A coupled cluster and density-functional study

The Journal of Chemical Physics ◽

10.1063/1.1640343 ◽

2004 ◽

Vol 120 (7) ◽

pp. 3229-3236 ◽

Cited By ~ 29

Author(s):

Mikael P. Johansson ◽

Dage Sundholm

Keyword(s):

Charge Distribution ◽

Density Functional ◽

Functional Study ◽

Coupled Cluster ◽

Iron Porphyrin ◽

Density Functional Study

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Electron affinity of the monobromomethyl radical and vibrational spectrum of its anion: a combined coupled-cluster and density functional study

Chemical Physics Letters ◽

10.1016/s0009-2614(01)00908-3 ◽

2001 ◽

Vol 345 (5-6) ◽

pp. 497-504 ◽

Cited By ~ 1

Author(s):

Jerzy Moc ◽

Jaroslaw Panek

Keyword(s):

Vibrational Spectrum ◽

Electron Affinity ◽

Density Functional ◽

Functional Study ◽

Coupled Cluster ◽

Density Functional Study

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Photochemical Ring Opening and Closing of Three Isomers of Diarylethene: Spin–Flip Time-Dependent Density Functional Study

The Journal of Physical Chemistry A ◽

10.1021/jp511474f ◽

2015 ◽

Vol 119 (18) ◽

pp. 4191-4199 ◽

Cited By ~ 10

Author(s):

Miho Isegawa ◽

Keiji Morokuma

Keyword(s):

Ring Opening ◽

Density Functional ◽

Time Dependent ◽

Functional Study ◽

Density Functional Study ◽

Spin Flip ◽

Opening And Closing ◽

Dependent Density

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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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