DOI: 10.1021/ja9039345. Formation of [Ru(NHC)4(η2-O2)H]+: An Unusual, High Frequency Hydride Chemical Shift and Facile, Reversible Coordination of O2

Formation of [Ru(NHC)4(η2-O2)H]+: An Unusual, High Frequency Hydride Chemical Shift and Facile, Reversible Coordination of O2

10.1021/ja9039345

Crossref journal-article

American Chemical Society (ACS)

Journal of the American Chemical Society (316)

Bibliography

L. HÃ¤ller, L. J., Mas-MarzÃ¡, E., Moreno, A., Lowe, J. P., Macgregor, S. A., Mahon, M. F., Pregosin, P. S., & Whittlesey, M. K. (2009). Formation of [Ru(NHC)4(Î·2-O2)H]+: An Unusual, High Frequency Hydride Chemical Shift and Facile, Reversible Coordination of O2. Journal of the American Chemical Society, 131(28), 9618â9619.

Authors 8

L. Jonas L. Häller (first)
Elena Mas-Marzá (additional)
Aitor Moreno (additional)
John P. Lowe (additional)
Stuart A. Macgregor (additional)
Mary F. Mahon (additional)
Paul S. Pregosin (additional)
Michael K. Whittlesey (additional)

References 29 Referenced 38

10.1021/cr00027a001 / Chem. Rev. by Klotz I. M. (1994)
10.1021/cr050523v / Chem. Rev. by Punniyamurthy T. (2005)
cCornell, C. N. and Sigman, M. S.InActivation of Small Molecules;Tolman, W. B., Ed.Wiley-VCH:Weinheim, 2006; pp159−186.
{'key': 'ref2/cit2', 'first-page': '21', 'volume': '21', 'author': 'Rogers M. M.', 'year': '2007', 'journal-title': 'Top. Organomet. Chem.'} / Top. Organomet. Chem. by Rogers M. M. (2007)
10.1021/ja992618i / J. Am. Chem. Soc. by Wick D. D. (1999)
10.1021/ja046884u / J. Am. Chem. Soc. by Konnick M. M. (2004)
This is comparable to the O−O distance of 1.360(10) Å reported for [Ru(dippe)2(η2-O2)H]+(dippe =iPr2P(CH2)2PiPr2).
10.1021/ja00074a054 / J. Am. Chem. Soc. by Jiménez-Tenorio M. (1993)
10.1021/ic00094a013 / Inorg. Chem. by Jiménez-Tenorio M. (1994)
Failure to prepare1-D(treatment of1with D2O did not exchange Ru−H for Ru−D, while reaction of Ru(PPh3)3DCl with IiPr2Me2led to room temperature H/D exchange into theiPr−Me groups) precluded us from recording the IR spectrum of [Ru(IiPr2Me2)4(η2-O2)D]+(2-D).
{'key': 'ref6/cit6', 'volume-title': 'Gaussian 03', 'author': 'Frisch M.', 'year': '2001'} / Gaussian 03 by Frisch M. (2001)
Attempted optimization led instead to an η1-OOH geometry which was 1.4 kcal/mol higher in energy than thetrans-H-Ru-(η2-O2) form.
10.1021/ja7108213 / J. Am. Chem. Soc. by Praetorius J. M. (2008)
10.1002/chem.200800573 / Chem.—Eur. J. by Verat A. Y. (2008)
10.1002/hlca.200690170 / Helv. Chim. Acta by Frech C. M. (2006)
aReference 4.
10.1039/C39940001597 / J. Chem. Soc., Chem. Commun. by Mezzetti A. (1994)
cReferences 8b and 8c.
Calculation of the singlet-triplet gap (ΔES-T) with a range of functionals and basis sets indicate that12and32remain close in energy (e.g. ΔES-T: B3LYP = −0.3 kcal/mol; TPSSh = +2.4 kcal/mol).
10.1007/s002140050309 / Theor. Chem. Acc. by Harvey J. N. (1998)
Computed spin densities:32: +0.59 (Ru), +1.38 (O2);32b: +0.62 (Ru), +1.26 (O2).
10.1002/anie.200603667 / Angew. Chem., Int. Ed. by Popp B. V. (2007)
10.1021/ja044674b / J. Am. Chem. Soc. by Landis C. R. (2004)
aADF 2007.01, SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands (http://www.scm.com). Calculations on the Gaussian 03 optimized structures used the BP86 functional and TZ2P all electron basis sets and included corrections for scalar relativistic and spin-orbit coupling effects through the ZORA approach. NMR parameters14bincluded relativistic effects via the mass-velocity, Darwin, and spin-Zeeman terms.
10.1021/j100002a024 / J. Phys. Chem. by Schreckenbach G. (1995)
High frequency chemical shifts are known for a number of early transition metal hydride complexes.
10.1039/C39850000861 / J. Chem. Soc., Chem. Commun. by Chisholm M. H. (1985)
10.1021/om00054a058 / Organometallics by Caffyn A. J. M. (1991)
10.1021/ja028446y / J. Am. Chem. Soc. by Figueroa J. S. (2003)

Dates

Type	When
Created	16 years, 2 months ago (June 24, 2009, 12:48 p.m.)
Deposited	2 years, 5 months ago (March 5, 2023, 6:33 a.m.)
Indexed	11 months, 3 weeks ago (Sept. 12, 2024, 5:23 p.m.)
Issued	16 years, 2 months ago (June 24, 2009)
Published	16 years, 2 months ago (June 24, 2009)
Published Online	16 years, 2 months ago (June 24, 2009)
Published Print	16 years, 1 month ago (July 22, 2009)

Funders 0

None

BibTeX

@article{L_H_ller_2009, title={Formation of [Ru(NHC)4(η2-O2)H]+: An Unusual, High Frequency Hydride Chemical Shift and Facile, Reversible Coordination of O2}, volume={131}, ISSN={1520-5126}, url={http://dx.doi.org/10.1021/ja9039345}, DOI={10.1021/ja9039345}, number={28}, journal={Journal of the American Chemical Society}, publisher={American Chemical Society (ACS)}, author={L. Häller, L. Jonas and Mas-Marzá, Elena and Moreno, Aitor and Lowe, John P. and Macgregor, Stuart A. and Mahon, Mary F. and Pregosin, Paul S. and Whittlesey, Michael K.}, year={2009}, month=jun, pages={9618–9619} }

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