Metal−Ligand Bonds of Second- and Third-Row d-Block Metals Characterized by Density Functional Theory

2009 ◽  
Vol 113 (37) ◽  
pp. 10133-10141 ◽  
Author(s):  
Kasper P. Jensen
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Metal Ligand

scholarly journals Structural isomers and low-lying electronic states of gas-phase M+(N2O)n (M = Co, Rh, Ir) ion–molecule complexes

2019 ◽  
Vol 21 (26) ◽  
pp. 13959-13967 ◽  
Author(s):  
Ethan M. Cunningham ◽  
Alexander S. Gentleman ◽  
Peter W. Beardsmore ◽  
Stuart R. Mackenzie
Keyword(s):  
Density Functional Theory ◽  
Nitrous Oxide ◽  
Gas Phase ◽  
Density Functional ◽  
Electronic States ◽  
Structural Isomers ◽  
Functional Theory ◽  
Phase Group ◽  
Ion Molecule Complexes ◽  
Metal Ligand

The structures of gas-phase group nine cation–nitrous oxide metal–ligand complexes, M+(N2O)n (M = Co, Rh, Ir; n = 2–7) have been determined by a combination of infrared photodissociation spectroscopy and density functional theory.

On the Use of Density Functional Theory in the Study of Metal-Ligand Interactions. Some Studied Cases

2003 ◽  
pp. 1-19
Author(s):  
M. Belcastro ◽  
S. Chiodo ◽  
O. Kondakova ◽  
M. Leopoldini ◽  
T. Marino ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Ligand Interactions ◽  
Metal Ligand

The Use of Density Functional Theory in the Study of Metal—Ligand Interactions: Some Studied Cases

ChemInform ◽  
2004 ◽  
Vol 35 (43) ◽  
Author(s):  
M. Belcastro ◽  
S. Chiodo ◽  
O. Kondakova ◽  
M. Leopoldini ◽  
T. Marino ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Ligand Interactions ◽  
Metal Ligand

Performance of density functional theory methods for the treatment of metal-ligand dications

1999 ◽  
Vol 307 (3-4) ◽  
pp. 244-252 ◽  
Author(s):  
M. Alcamı́ ◽  
A.I. González ◽  
O. Mó ◽  
M. Yáñez
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Metal Ligand

scholarly journals The roles of 4f- and 5f-orbitals in bonding: a magnetochemical, crystal field, density functional theory, and multi-reference wavefunction study

2016 ◽  
Vol 45 (28) ◽  
pp. 11508-11521 ◽  
Author(s):  
W. W. Lukens ◽  
M. Speldrich ◽  
P. Yang ◽  
T. J. Duignan ◽  
J. Autschbach ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Crystal Field ◽  
Electronic Structures ◽  
Density Functional ◽  
Functional Theory ◽  
Field Density ◽  
Ligand Interactions ◽  
Metal Ligand

The electronic structures of 4f3/5f3 Cp′′3M and Cp′′3M·alkylisocyanide complexes, where Cp′′ is 1,3-bis-(trimethylsilyl)cyclopentadienyl, are explored with a focus on the splitting of the f-orbitals, which provides information about the strengths of the metal–ligand interactions.

The metal-ligand bond strengths in cationic gold(I) complexes. Application of approximate density functional theory

1995 ◽  
Vol 236 (1-2) ◽  
pp. 194-200 ◽  
Author(s):  
Roland H. Hertwig ◽  
Jan Hrušák ◽  
Detlef Schröder ◽  
Wolfram Koch ◽  
Helmut Schwarz
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Bond Strengths ◽  
Metal Ligand ◽  
Ligand Bond ◽  
Cationic Gold
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