Protonation of the dinitrogen-reduction catalyst [HIPTN3N] MoIII investigated by ENDOR spectroscopy

Inorganic Chemistry

Volumn 50, Issue 2, 2011, Pages 418-420

  Kinney, R Adam ^a   McNaughton, Rebecca L ^a   Chin, Jia Min ^b   Schrock, Richard R ^b   Hoffman, Brian M ^a  

^a NORTHWESTERN UNIVERSITY   (United States)

^b MASSACHUSETTS INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COORDINATION COMPOUND; MOLYBDENUM; NITROGEN; PROTON;

ARTICLE; CATALYSIS; CHEMISTRY; MAGNETIC FIELD; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; OXIDATION REDUCTION REACTION;

CATALYSIS; COORDINATION COMPLEXES; MAGNETIC FIELDS; MAGNETIC RESONANCE SPECTROSCOPY; MOLYBDENUM; NITROGEN; OXIDATION-REDUCTION; PROTONS;

EID: 78651312848     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic102127v     Document Type: Article

References (13)

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2. + that are consistent with a new NH stretch.
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4. 2 were generated likewise.
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8. Doan, P. E. The Past, Present, and Future of Orientation-Selected ENDOR Analysis: Solving the Challenges of Dipolar-Coupled Nuclei. In Paramagnetic Resonance of Metallobiomolecules; Telser, J., Ed.; American Chemical Society: Washington, DC, 2003; pp 55 - 81.
9. The quadrupole splitting for the deuteron is not resolved in the ENDOR spectra, but its incorporation into the simulations is necessary to obtain quality fits. From the simulations, we predict principal values of P = [-0.075, 0.034, 0.039] MHz, with an orientation relative to that of g of (α, β, γ) = (0, 55, 0).
10. 3>0.
11. DFT calculations were performed with the Amsterdam Density Functional (ADF) software package (ADF version 2007.01, SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands, http://www.scm.com) with a BLYP functional in the spin-unrestricted formalism. Geometry optimizations used a TZ2P basis set with a small core potential for all atoms. A reduced structure for Mo, in which the HIPT groups were replaced with phenyls, was used for geometry optimization.
12. Snetsinger, P. A., Chasteen, N. D., and van Willigen, H. J. Am. Chem. Soc. 1990, 112, 8155-8160
13. Kinney, R. A., Hetterscheid, D. G. H., Hanna, B. S., Schrock, R. R., and Hoffman, B. M. Inorg. Chem. 2010, 49, 704-713