Mechanistic Aspects of Stannole Formation Catalyzed by the Phosphine-Coordinated Transition-Metal Complexes M(PR3)2: An ab Initio MO Study

Organometallics ◽

10.1021/om000487k ◽

2000 ◽

Vol 19 (26) ◽

pp. 5661-5670 ◽

Author(s):

Riadh Sahnoun ◽

Toshiaki Matsubara ◽

Tokio Yamabe

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Ab Initio ◽

Transition Metal Complexes ◽

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

European Journal of Inorganic Chemistry ◽

10.1002/(sici)1099-0682(199901)1999:1<107::aid-ejic107>3.0.co;2-4 ◽

1999 ◽

Vol 1999 (1) ◽

pp. 107-115 ◽

Author(s):

Steven Creve ◽

Kristine Pierloot ◽

Minh Tho Nguyen ◽

Luc G. Vanquickenborne

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Ab Initio ◽

Transition Metal Complexes ◽

Dft Study ◽

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TRANSITION-METAL COMPLEXES OF N2, CO2, AND SIMILAR SMALL MOLECULES. AB-initio MO STUDIES OF THEIR STEREOCHEMISTRY AND COORDINATE BONDING NATURE

Stereochemistry of Organometallic and Inorganic Compounds ◽

10.1016/b978-0-444-88841-9.50007-x ◽

1990 ◽

pp. 95-177 ◽

Author(s):

S. Sakaki

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Ab Initio ◽

Small Molecules ◽

Transition Metal Complexes ◽

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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 ◽

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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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 ◽

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 ◽

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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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 ◽

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 ◽

Raman Intensities

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AB Initio Calculation of Electronic Transitions in Transition Metal Complexes

Understanding Molecular Properties ◽

10.1007/978-94-009-3781-9_6 ◽

1987 ◽

pp. 95-110 ◽

Author(s):

Helge Johansen

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Ab Initio ◽

Transition Metal Complexes ◽

Ab Initio Calculation ◽

Electronic Transitions

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Ab Initio Calculations of the Electronic Properties of Polypyridine Transition Metal Complexes and Their Adsorption on Metal Surfaces in the Presence of Solvent and Counterions

The Journal of Physical Chemistry B ◽

10.1021/jp200893w ◽

2011 ◽

Vol 115 (30) ◽

pp. 9410-9416 ◽

Author(s):

E. Ö. Jónsson ◽

K. S. Thygesen ◽

J. Ulstrup ◽

K. W. Jacobsen

Keyword(s):

Transition Metal ◽

Ab Initio Calculations ◽

Metal Complexes ◽

Ab Initio ◽

Electronic Properties ◽

Transition Metal Complexes ◽

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Ab initio molecular orbital studies of catalytic elementary reactions and catalytic cycles of transition-metal complexes

Chemical Reviews ◽

10.1021/cr00005a010 ◽

1991 ◽

Vol 91 (5) ◽

pp. 823-842 ◽

Author(s):

Nobuaki. Koga ◽

Keiji. Morokuma

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Ab Initio ◽

Molecular Orbital ◽

Transition Metal Complexes ◽

Elementary Reactions ◽

Catalytic Cycles

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