Theoretical studies of the first- and second-row transition-metal methyls and their positive ions
10.1063/1.456998
Crossref journal-article
AIP Publishing
The Journal of Chemical Physics (317)
Abstract

The metal–carbon bond dissociation energies (D0) and geometries for the first- and second-row transition-metal methyl neutrals and positive ions are determined. The computed D0 values for the positive ions compare favorably with experiment, except for RuCH+3, RhCH+3, and PdCH+3 where the experimental values are 10–15 kcal/mol larger. The computed D0 values for the hydride and methyl positive ions are similar for all metals in both transition rows except for Cu and Ag. However, for the neutral systems the D0 values for the methyls are smaller, especially on the right-hand side of both transition rows where the differences approach 15 kcal/mol. In general, the dissociation energies do not follow simple trends, as the individual D0 values are significantly affected by the relative spacings between the atomic states of the metal. The study of all of the methyl neutral and ions of both transition rows presented here provides a consistent set of data for the dissociation energies, thereby allowing a critical assessment of the experimental data for these molecular species, and an enhanced understanding of the different bonding mechanisms.

Bibliography

Bauschlicher, C. W., Langhoff, S. R., Partridge, H., & Barnes, L. A. (1989). Theoretical studies of the first- and second-row transition-metal methyls and their positive ions. The Journal of Chemical Physics, 91(4), 2399–2411.

Authors 4
  1. Charles W. Bauschlicher (first)
  2. Stephen R. Langhoff (additional)
  3. Harry Partridge (additional)
  4. Leslie A. Barnes (additional)
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Dates
Type When
Created 23 years, 1 month ago (July 26, 2002, 9:12 a.m.)
Deposited 1 year, 6 months ago (Feb. 10, 2024, 5:42 a.m.)
Indexed 2 months ago (June 27, 2025, 4:03 p.m.)
Issued 36 years ago (Aug. 15, 1989)
Published 36 years ago (Aug. 15, 1989)
Published Print 36 years ago (Aug. 15, 1989)
Funders 0

None

@article{Bauschlicher_1989, title={Theoretical studies of the first- and second-row transition-metal methyls and their positive ions}, volume={91}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.456998}, DOI={10.1063/1.456998}, number={4}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Bauschlicher, Charles W. and Langhoff, Stephen R. and Partridge, Harry and Barnes, Leslie A.}, year={1989}, month=aug, pages={2399–2411} }