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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

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Afdeling Theoretische Chemie, Faculteit Scheikunde, Vrije Universiteit, De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands, and Department of Chemistry, The University of Calgary, Calgary, Alberta, Canada T2N 1N4
Cite this: Inorg. Chem. 1997, 36, 22, 5031–5036
Publication Date (Web):October 22, 1997
https://doi.org/10.1021/ic970223z
Copyright © 1997 American Chemical Society
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Abstract

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Density functional theory has been used to calculate dissociation energies, vibrational frequencies, and 13C NMR chemical shifts of the following isoelectronic metal hexacarbonyls:  [Hf(CO)6]2-, [Ta(CO)6]-, W(CO)6, [Re(CO)6]+, [Os(CO)6]2+, [Ir(CO)6]3+; Mo(CO)6, [Tc(CO)6]+, [Ru(CO)6]2+; and Cr(CO)6, [Mn(CO)6]+, [Fe(CO)6]2+. The first CO ligand dissociation energy ΔH follows the ordering Ir > Re ∼ Os > Hf ∼ Ta ∼ W through the third transition series. A decomposition of ΔH into contributions from the CO to metal σ-donation and metal to CO π-back-donation reveals that this trend is the result of a stronger σ-donation in the more oxidized systems. An increase in ΔH toward higher oxidation state is also apparent for the limited sample of 3d and 4d systems. Within a triad, the 4d metal forms the weakest M−CO bond. The calculated CO stretching frequencies are in good agreement with experiment. Further, CO stretching frequencies, optimized R(C−O) distances, and the calculated contribution to ΔH from the π-back-donation all reveal the expected decline in π-back-donation toward the more positively charged systems. Both experimental and calculated 13C NMR chemical shifts diminish with increasing oxidation state. It was shown that the stretch of CO on coordination and π-back-donation have positive (paramagnetic) contributions to the chemical shift, δ, whereas σ-donation has a negative (paramagnetic) contribution to δ. All factors contribute to the decline in δ with increasing oxidation state, although π-back-donation is predominant.

†

 Vrije Universiteit.

‡

 The University of Calgary.

*

In papers with more than one author, the asterisk indicates the name of the author to whom inquiries about the paper should be addressed.

✗

 Abstract published in Advance ACS Abstracts, October 1, 1997.

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