Structures and Bond Energies of the Transition-Metal Carbonyls M(CO)5 (M = Fe, Ru, Os) and M(CO)4 (M = Ni, Pd, Pt)

Andreas W. Ehlers; Gernot Frenking

doi:10.1021/om00001a058

Structures and Bond Energies of the Transition-Metal Carbonyls M(CO)₅ (M = Fe, Ru, Os) and M(CO)₄ (M = Ni, Pd, Pt)

Andreas W. Ehlers, Gernot Frenking

University of Marburg

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Abstract

The equilibrium geometries of the transition-metal carbonyls M(CO)_n (M = Fe, Ru, Os; n = 4, 5) and M(CO)_n (M = Ni, Pd, Pt; n = 3, 4) are calculated at the MP2 level using effective core potentials for the metals and 6-31G(d) basis sets for C and O. The first ligand dissociation energies of the saturated metal carbonyls are theoretically predicted using the coupled cluster theory (CCSD(T)) approach. The calculated dissociation energies ΔH²⁹⁸ (Fe-(CO)₅, 46.5 kcal/mol; Ru(CO)₅, 30.9 kcal/mol; Os(CO)₅, 42.4 kcal/mol; Ni(CO)₄, 24.4 kcal/ mol; Pd(CO)₄, 9.6 kcal/mol; Pt(CO)₄, 13.0 kcal/mol) indicate that the second-row transition elements have the weakest carbonyl bond.

Original language	English
Pages (from-to)	423-426
Number of pages	4
Journal	Organometallics
Volume	14
Issue number	1
DOIs	https://doi.org/10.1021/om00001a058
State	Published - Jan 1995
Externally published	Yes

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@article{01287e0c8c4e4027b6cc203bcf7bf813,

title = "Structures and Bond Energies of the Transition-Metal Carbonyls M(CO)5 (M = Fe, Ru, Os) and M(CO)4 (M = Ni, Pd, Pt)",

abstract = "The equilibrium geometries of the transition-metal carbonyls M(CO)n (M = Fe, Ru, Os; n = 4, 5) and M(CO)n (M = Ni, Pd, Pt; n = 3, 4) are calculated at the MP2 level using effective core potentials for the metals and 6-31G(d) basis sets for C and O. The first ligand dissociation energies of the saturated metal carbonyls are theoretically predicted using the coupled cluster theory (CCSD(T)) approach. The calculated dissociation energies ΔH298 (Fe-(CO)5, 46.5 kcal/mol; Ru(CO)5, 30.9 kcal/mol; Os(CO)5, 42.4 kcal/mol; Ni(CO)4, 24.4 kcal/ mol; Pd(CO)4, 9.6 kcal/mol; Pt(CO)4, 13.0 kcal/mol) indicate that the second-row transition elements have the weakest carbonyl bond.",

author = "Ehlers, {Andreas W.} and Gernot Frenking",

year = "1995",

month = jan,

doi = "10.1021/om00001a058",

language = "英语",

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pages = "423--426",

journal = "Organometallics",

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T1 - Structures and Bond Energies of the Transition-Metal Carbonyls M(CO)5 (M = Fe, Ru, Os) and M(CO)4 (M = Ni, Pd, Pt)

AU - Ehlers, Andreas W.

AU - Frenking, Gernot

PY - 1995/1

Y1 - 1995/1

N2 - The equilibrium geometries of the transition-metal carbonyls M(CO)n (M = Fe, Ru, Os; n = 4, 5) and M(CO)n (M = Ni, Pd, Pt; n = 3, 4) are calculated at the MP2 level using effective core potentials for the metals and 6-31G(d) basis sets for C and O. The first ligand dissociation energies of the saturated metal carbonyls are theoretically predicted using the coupled cluster theory (CCSD(T)) approach. The calculated dissociation energies ΔH298 (Fe-(CO)5, 46.5 kcal/mol; Ru(CO)5, 30.9 kcal/mol; Os(CO)5, 42.4 kcal/mol; Ni(CO)4, 24.4 kcal/ mol; Pd(CO)4, 9.6 kcal/mol; Pt(CO)4, 13.0 kcal/mol) indicate that the second-row transition elements have the weakest carbonyl bond.

AB - The equilibrium geometries of the transition-metal carbonyls M(CO)n (M = Fe, Ru, Os; n = 4, 5) and M(CO)n (M = Ni, Pd, Pt; n = 3, 4) are calculated at the MP2 level using effective core potentials for the metals and 6-31G(d) basis sets for C and O. The first ligand dissociation energies of the saturated metal carbonyls are theoretically predicted using the coupled cluster theory (CCSD(T)) approach. The calculated dissociation energies ΔH298 (Fe-(CO)5, 46.5 kcal/mol; Ru(CO)5, 30.9 kcal/mol; Os(CO)5, 42.4 kcal/mol; Ni(CO)4, 24.4 kcal/ mol; Pd(CO)4, 9.6 kcal/mol; Pt(CO)4, 13.0 kcal/mol) indicate that the second-row transition elements have the weakest carbonyl bond.

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U2 - 10.1021/om00001a058

DO - 10.1021/om00001a058

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SN - 0276-7333

VL - 14

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JO - Organometallics

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Structures and Bond Energies of the Transition-Metal Carbonyls M(CO)₅ (M = Fe, Ru, Os) and M(CO)₄ (M = Ni, Pd, Pt)

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