Spectra and bonding in metal carbonyls, Part A: Bonding

2008 ◽  
pp. 57-86 ◽  
Author(s):  
P. S. Braterman
Keyword(s):  
Metal Carbonyls

The Character of Low-Lying Excited States of Mixed-Ligand Metal Carbonyls. TD-DFT and CASSCF/CASPT2 Study of [W(CO)4L] (L = ethylenediamine, N,N'-dialkyl-1,4-diazabutadiene) and [W(CO)5L] (L = pyridine, 4-cyanopyridine)

2003 ◽  
Vol 68 (1) ◽  
pp. 89-104 ◽  
Author(s):  
Stanislav Záliš ◽  
Antonín Vlček ◽  
Chantal Daniel
Keyword(s):  
Excited States ◽  
Substitution Effect ◽  
Electronic Transitions ◽  
Ligand Field ◽  
Metal Carbonyls ◽  
Electron Density Redistribution ◽  
Time Resolved ◽  
Model Complex ◽  
Td Dft ◽  
Time Resolved Infrared Spectroscopy

This contribution presents the results of the TD-DFT and CASSCF/CASPT2 calculations on [W(CO)4(MeDAB)] (MeDAB = N,N'-dimethyl-1,4-diazabutadiene), [W(CO)4(en)] (en = ethylenediamine), [W(CO)5(py)] (py = pyridine) and [W(CO)5(CNpy)] (CNpy = 4-cyanopyridine) complexes. Contrary to the textbook interpretation, calculations on the model complex [W(CO)4(MeDAB)] and [W(CO)5(CNpy)] show that the lowest W→MeDAB and W→CNpy MLCT excited states are immediately followed in energy by several W→CO MLCT states, instead of ligand-field (LF) states. The lowest-lying excited states of [W(CO)4(en)] system were characterized as W(COeq)2→COax CT excitations, which involve a remarkable electron density redistribution between axial and equatorial CO ligands. [W(CO)5(py)] possesses closely-lying W→CO and W→py MLCT excited states. The calculated energies of these states are sensitive to the computational methodology used and can be easily influenced by a substitution effect. The calculated shifts of [W(CO)4(en)] stretching CO frequencies due to excitation are in agreement with picosecond time-resolved infrared spectroscopy experiments and confirm the occurrence of low-lying M→CO MLCT transitions. No LF electronic transitions were found for either of the complexes studied in the region up to 4 eV.

ChemInform Abstract: METAL CARBONYLS

1978 ◽  
Vol 9 (46) ◽  
Author(s):  
E. W. ABEL ◽  
F. G. A. STONE
Keyword(s):  
Metal Carbonyls

Observation of Carbon–Carbon Coupling Reaction in Neutral Transition-Metal Carbonyls

2021 ◽  
Vol 12 (3) ◽  
pp. 1012-1017
Author(s):  
Chong Wang ◽  
Qinming Li ◽  
Xiangtao Kong ◽  
Huijun Zheng ◽  
Tiantong Wang ◽  
...  
Keyword(s):  
Transition Metal ◽  
Coupling Reaction ◽  
Metal Carbonyls ◽  
Transition Metal Carbonyls

scholarly journals Studies of the Organic Reactions of Metal Carbonyls. I. The Isomerization of Alkyl- and Acylcobalt Carbonyls

1964 ◽  
Vol 37 (2) ◽  
pp. 181-185 ◽  
Author(s):  
Yoshinobu Takegami ◽  
Chikao Yokokawa ◽  
Yoshihisa Watanabe ◽  
Yasukazu Okuda
Keyword(s):  
Organic Reactions ◽  
Metal Carbonyls

The reactivity of N-heterocyclic germylenes and stannylenes based on 9,10-phenanthrendiimines towards metal carbonyls and sulfur.

2021 ◽  
pp. 121887
Author(s):  
Gennady G. Kazakov ◽  
Nikolay O. Druzhkov ◽  
Evgeny V. Baranov ◽  
Alexandr V. Piskunov ◽  
Vladimir K. Cherkasov
Keyword(s):  
Metal Carbonyls
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