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)6
- 1 January 1993
- journal article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Chemical Communications
- No. 22,p. 1709-1711
- https://doi.org/10.1039/c39930001709
Abstract
Quantum mechanical ab initio calculations at the CCSD(T) level of theory using MP2 optimized geometries and effective core potentials for the metals predict M–CO bond lengths and first dissociation energies which are in excellent agreement with experimental results obtained from gas phase experiments for Mo(CO)6 and W(CO)6.Keywords
This publication has 31 references indexed in Scilit:
- Theoretical studies of organometallic compounds. I. All electron and pseudopotential calculations of Ti(CH3)nCl4 − n (n = 0–4)Journal of Computational Chemistry, 1992
- 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
- Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitalsThe Journal of Chemical Physics, 1985
- Organometallic bond dissociation energies: laser pyrolysis of iron pentacarbonyl, chromium hexacarbonyl, molybdenum hexacarbonyl, and tungsten hexacarbonylJournal of the American Chemical Society, 1984
- Metal carbonyl bond strengths: Applications of photoacoustic calorimetryChemical Physics Letters, 1983
- Kinetic study of amine substitution in pentacarbonylaminemolybdenum(0) complexesInorganic Chemistry, 1973
- Kinetic Studies on Substitution Reactions of Carbonylmetal ComplexesAngewandte Chemie International Edition in English, 1968
- Kinetic studies of Group VI metal carbonyl complexes. VI. Substitution reactions of the Group VI metal hexacarbonylsInorganic Chemistry, 1967
- Kinetische Untersuchungen über Substitutionsreaktionen an Metallkomplexen, III. Zum Mechanismus der thermischen Umsetzungen der Metallhexacarbonylverbindungen des Chroms, Molybdäns und Wolframs mit n‐DonatorenEuropean Journal of Inorganic Chemistry, 1966
- Zum mechanismus der umsetzung von molybdänhexacarbonyl mit aromatischen und olefinischen π-donatorenJournal of Organometallic Chemistry, 1966