Density Functional Study of the Vibrational Spectra of Octahedral 
Transition-Metal Hexacarbonyls:  Neutral Molecules (M = Cr, Mo, W) and 
Isoelectronic Ions (M = V, Nb, Ta; Mn, Re; Fe, Ru, Os; Co, Rh, Ir; Pt; Au)

Jonas, Volker; Thiel, Walter

doi:10.1021/om9705822

Item

ITEM ACTIONSEXPORT

Add to Basket

Local TagsRelease HistoryDetailsSummary

Released

Journal Article

Density Functional Study of the Vibrational Spectra of Octahedral Transition-Metal Hexacarbonyls: Neutral Molecules (M = Cr, Mo, W) and Isoelectronic Ions (M = V, Nb, Ta; Mn, Re; Fe, Ru, Os; Co, Rh, Ir; Pt; Au)

MPS-Authors

There are no MPG-Authors in the publication available

External Resource

No external resources are shared

Fulltext (restricted access)

There are currently no full texts shared for your IP range.

Fulltext (public)

There are no public fulltexts stored in PuRe

Supplementary Material (public)

om353.pdf
(Supplementary material), 175KB

Citation

Jonas, V., & Thiel, W. (1998). Density Functional Study of the Vibrational Spectra of Octahedral Transition-Metal Hexacarbonyls: Neutral Molecules (M = Cr, Mo, W) and Isoelectronic Ions (M = V, Nb, Ta; Mn, Re; Fe, Ru, Os; Co, Rh, Ir; Pt; Au). Organometallics, 17(3), 353-360. doi:10.1021/om9705822.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0024-52C8-7

Abstract

The geometries, harmonic force fields, and charge distributions of the title compounds have been calculated at the level of gradient-corrected density functional theory (DFT) using effective core potential wave functions in conjunction with polarized double- and triple-ζ basis sets. The DFT results are in very good agreement with the available experimental data for both the neutral and ionic systems. Theoretical predictions are made for highly charged hexacarbonyl cations that are as yet unknown (M = Co, Rh, Pt, Au) to facilitate their spectroscopic detection. Trends in the computational results are discussed in terms of bonding models and electrostatic effects, emphasizing the variation of the calculated properties with the total charge of the hexacarbonyls.