Dissociation Energies, Vibrational Frequencies, and 13C NMR Chemical Shifts of the 18-Electron Species [M(CO)6]n (M = Hf−Ir, Mo, Tc, Ru, Cr, Mn, Fe). A Density Functional Study
- 1 October 1997
- journal article
- research article
- Published by American Chemical Society (ACS) in Inorganic Chemistry
- Vol. 36 (22) , 5031-5036
- https://doi.org/10.1021/ic970223z
Abstract
No abstract availableThis publication has 39 references indexed in Scilit:
- Roothaan-Hartree-Fock-Slater atomic wave functions: Single-zeta, double-zeta, and extended Slater-type basis sets for 87Fr-103LrPublished by Elsevier ,2004
- Ab Initio ECP/DFT Calculation and Interpretation of Carbon and Oxygen NMR Chemical Shift Tensors in Transition‐Metal Carbonyl ComplexesChemistry – A European Journal, 1996
- Effect of the Reference Geometry and the Exchange Correlation Functional on the Vibrational Frequencies Calculated by Density Functional Methods. The Examples of Benzene and Nickel, Chromium, and Iron CarbonylsThe Journal of Physical Chemistry, 1995
- First Bond Dissociation Energy of M(CO)6 (M = Cr, Mo, W ) Revisited: The Performance of Density Functional Theory and the Influence of Relativistic EffectsThe Journal of Physical Chemistry, 1994
- Theoretical studies of the M–CO bond lengths and first dissociation energies of the transition metal hexacarbonyls Cr(CO)6, Mo(CO)6and W(CO)6Journal of the Chemical Society, Chemical Communications, 1993
- Thermal stability and kinetic lability of the metal carbonyl bond. A theoretical study on M(CO)6 (M = chromium, molybdenum, tungsten), M(CO)5 (M = iron, ruthenium, osmium), and M(CO)4 (M = nickel, palladium, platinum)Journal of the American Chemical Society, 1987
- High-resolution solid-state oxygen-17 nuclear magnetic resonance spectroscopy of transition metal carbonylsJournal of the Chemical Society, Chemical Communications, 1985
- 13C NMR chemical shift tensors of metal carbonylsThe Journal of Chemical Physics, 1983
- Force constants of the hexacarbonyls of chromium, molybdenum, and tungsten from the vibrational spectra of isotopic speciesInorganic Chemistry, 1969
- Studies on the Failure of the First Born Approximation in Electron Diffraction. V. Molybdenum- and Tungsten Hexacarbonyl.Acta Chemica Scandinavica, 1966