Phosphinidene Transition Metal Complexes: A Combined Ab Initio MO-DFT Study of Cr(CO)5–PR

C60 fullerene coordinates to transition metals in η2-fashion through its C-C bond at [6,6] ring fusion whereas other coordination modes η3, η4, η5 and η6 are rarely observed. The coordination...

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Covalency and chemical bonding in transition metal complexes: An ab initio based ligand field perspective

Coordination Chemistry Reviews ◽

10.1016/j.ccr.2017.03.018 ◽

2017 ◽

Vol 344 ◽

pp. 2-25 ◽

Cited By ~ 69

Author(s):

Saurabh Kumar Singh ◽

Julien Eng ◽

Mihail Atanasov ◽

Frank Neese

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Ab Initio ◽

Transition Metal Complexes ◽

Chemical Bonding ◽

Ligand Field ◽

Field Perspective

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Theoretical investigation of the coordination of dibenzazepine to transition-metal complexes: A DFT study

Polyhedron ◽

10.1016/j.poly.2010.06.020 ◽

2010 ◽

Vol 29 (13) ◽

pp. 2722-2730 ◽

Cited By ~ 18

Author(s):

Sara Farah ◽

Saïda Ababsa ◽

Nora Benhamada ◽

Bachir Zouchoune

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Theoretical Investigation ◽

Dft Study

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ChemInform Abstract: AB-INITIO SCF MOLECULAR ORBITAL CALCULATIONS ON DINITROGEN TRANSITION METAL COMPLEXES

Chemischer Informationsdienst ◽

10.1002/chin.198045003 ◽

1980 ◽

Vol 11 (45) ◽

Author(s):

J. N. MURRELL ◽

A. AL-DERZI ◽

G. J. LEIGH ◽

M. F. GUEST

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Ab Initio ◽

Molecular Orbital ◽

Transition Metal Complexes ◽

Molecular Orbital Calculations

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Ab-initio SCF molecular-orbital calculations on dinitrogen transition-metal complexes

Journal of the Chemical Society Dalton Transactions ◽

10.1039/dt9800001425 ◽

1980 ◽

pp. 1425 ◽

Cited By ~ 16

Author(s):

John N. Murrell ◽

Afaf Al-Derzi ◽

G. Jeffery Leigh ◽

Martyn F. Guest

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Ab Initio ◽

Molecular Orbital ◽

Transition Metal Complexes ◽

Molecular Orbital Calculations

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Electronic structure of tetracoordinate transition-metal complexes. 5. Comparative theoretical ab initio/Hartree-Fock-Slater and ultraviolet-photoelectron spectroscopic studies of building blocks for low-dimensional conductors. Dibenzo[b,i][1,4,8,11]tetraazacyclotetradecine complexes of nickel(II) and palladium(II)

Inorganic Chemistry ◽

10.1021/ic00039a031 ◽

1992 ◽

Vol 31 (13) ◽

pp. 2835-2842 ◽

Cited By ~ 8

Author(s):

Maurizio Casarin ◽

Enrico Ciliberto ◽

Santo Di Bella ◽

Antonino Gulino ◽

Ignazio Fragala ◽

...

Keyword(s):

Electronic Structure ◽

Transition Metal ◽

Metal Complexes ◽

Ab Initio ◽

Transition Metal Complexes ◽

Building Blocks ◽

Spectroscopic Studies ◽

Hartree Fock ◽

Low Dimensional

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A DFT study of transition metal complexes with 1,10-phenanthroline, C-C-dimeric 2,2′-bi-1,10-phenanthroline, and its tetraaza chromophore anion

Russian Journal of General Chemistry ◽

10.1134/s1070363208050149 ◽

2008 ◽

Vol 78 (5) ◽

pp. 919-924

Author(s):

N. S. Panina ◽

V. N. Demidov ◽

S. A. Simanova

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Dft Study

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Advanced aspects of ab initio theoretical optical spectroscopy of transition metal complexes: Multiplets, spin-orbit coupling and resonance Raman intensities

Coordination Chemistry Reviews ◽

10.1016/j.ccr.2006.05.019 ◽

2007 ◽

Vol 251 (3-4) ◽

pp. 288-327 ◽

Cited By ~ 232

Author(s):

Frank Neese ◽

Taras Petrenko ◽

Dmitry Ganyushin ◽

Gottfried Olbrich

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Ab Initio ◽

Optical Spectroscopy ◽

Transition Metal Complexes ◽

Resonance Raman ◽

Orbit Coupling ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Raman Intensities

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