Diverse Roles of Hydrogen in Rhenium Carbonyl Chemistry: Hydrides, Dihydrogen Complexes, and a Formyl Derivative

2010 ◽  
Vol 114 (43) ◽  
pp. 11670-11680 ◽  
Author(s):  
Nan Li ◽  
Yaoming Xie ◽  
R. Bruce King ◽  
Henry F. Schaefer
Keyword(s):  
Dihydrogen Complexes ◽  
Rhenium Carbonyl

Hydrogen-bridged silicon-rhenium bonds. A diphenylsilane complex of rhenium carbonyl

1969 ◽  
Vol 91 (16) ◽  
pp. 4568-4569 ◽  
Author(s):  
J. Hoyano ◽  
M. Elder ◽  
William A. G. Graham
Keyword(s):  
Rhenium Carbonyl

Localized-orbital locator (LOL) profiles of transition-metal hydride and dihydrogen complexes,

2009 ◽  
Vol 87 (7) ◽  
pp. 965-973 ◽  
Author(s):  
Heiko Jacobsen
Keyword(s):  
Transition Metal ◽  
Metal Hydride ◽  
Relativistic Effects ◽  
Kinetic Energy Density ◽  
Model Compounds ◽  
Dihydrogen Complexes ◽  
Different Types ◽  
Transition Metal Hydride ◽  
Localized Orbital ◽  
Hydride Ligands

A bond descriptor based on the kinetic-energy density, the localized-orbital locator (LOL), is used to characterize the nature of the chemical bond in transition-metal hydride and dihydrogen complexes. Cationic complexes of the iron triad [MH3(PMe3)4]+ (M = Fe, Ru, Os) serve as model compounds for transition-metal hydrogen bonding, since these complexes not only present examples for hydride as well as dihydrogen complexes, but for certain representatives, the two different types of metal–hydrogen bonds are realized within the same molecule. Both types of ligands show characteristic LOL profiles: (3,–3) Γ attractors in close vicinity to the H-atom for hydride ligands, and (3,–3) Γ attractors located between the two atoms for a dihydrogen ligand with νΓ-values of 0.8 and 0.9, respectively. In-between structures combine elements of the hydride and dihydrogen ligands. Relativistic effects on the relative stability of various isomers for the set of model compounds have been evaluated.

ChemInform Abstract: Dihydrogen Complexes of Metalloporphyrins: Characterization and Catalytic Hydrogen Oxidation Activity.

ChemInform ◽  
2010 ◽  
Vol 23 (44) ◽  
pp. no-no
Author(s):  
J. P. COLLMAN ◽  
P. S. WAGENKNECHT ◽  
J. E. HUTCHISON ◽  
N. S. LEWIS ◽  
M. A. LOPEZ ◽  
...  
Keyword(s):  
Hydrogen Oxidation ◽  
Oxidation Activity ◽  
Dihydrogen Complexes ◽  
Catalytic Hydrogen

scholarly journals Excited-states of a rhenium carbonyl diimine complex: solvation models, spin–orbit coupling, and vibrational sampling effects

2017 ◽  
Vol 19 (40) ◽  
pp. 27240-27250 ◽  
Author(s):  
Sebastian Mai ◽  
Hugo Gattuso ◽  
Maria Fumanal ◽  
Aurora Muñoz-Losa ◽  
Antonio Monari ◽  
...  
Keyword(s):  
Absorption Spectra ◽  
Excited States ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Implicit Solvation ◽  
Td Dft ◽  
Rhenium Carbonyl ◽  
Solvation Models ◽  
P Absorption

Absorption spectra of [Re(CO)3(imidazole)(phenanthroline)]+ were computed using TD-DFT with QM/MM, frozen-density embedding, and implicit solvation models.

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