ACS Catalysis
Research Article
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Cartesian d and f functions. The 10f polarization function was
given the exponent of 1.24, obtained from a study by Frenking
and co-workers.53 All other atoms were treated with the
double-ζ basis set 6-31++G**, which includes diffuse func-
tionals54,55 and additional p-orbitals on hydrogen as well as
additional d-orbitals on carbon, nitrogen, and oxygen.56 All
geometry optimizations were conducted in the gas phase, and
the stationary points were characterized by normal-mode
analysis. Reported free energies were obtained at 1 atm and
298 K using unscaled vibrational frequencies. All transition
states reported were found to have a single imaginary
frequency. Solvent correction (THF) was made thereafter to
the gas-phase-optimized structures using the integral equation
formalism polarization continuum model (IEF-PCM)37,38 with
radii and non-electrostatic terms from Truhlar’s SMD solvation
model.39
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ASSOCIATED CONTENT
* Supporting Information
■
S
Details for catalysis, Cartesian coordinates, energies for all of
the computed structures, the complete citation for reference 50
(PDF), and AVI files giving animations for loose vibrations
characterizing the computed transition states. These material
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(28) Li, H. X.; Wang, X. T.; Huang, F.; Lu, G.; Jiang, J. L.; Wang, Z.
X. Organometallics 2011, 30, 5233−5247.
(29) Yang, X. Z. ACS Catal. 2012, 2, 964−970.
(30) Li, H. X.; Wen, M. W.; Wang, Z. X. Inorg. Chem. 2012, 51,
5716−5727.
AUTHOR INFORMATION
Corresponding Author
■
(31) Balaraman, E.; Gunanathan, C.; Zhang, J.; Shimon, L. J. W.;
Milstein, D. Nat. Chem. 2011, 3, 609−614.
(32) O, W. W. N.; Lough, A. J.; Morris, R. H. Chem. Commun. 2010,
46, 8240−8242.
Notes
The authors declare no competing financial interest.
(33) O, W. W. N.; Lough, A. J.; Morris, R. H. Organometallics 2012,
31, 2152−2165.
ACKNOWLEDGMENTS
■
(34) Zhao, Y.; Truhlar, D. G. J. Chem. Phys. 2006, 125, 194101−1−
194101−18.
The NSERC Canada is thanked for a Discovery Grant to R. H.
Morris and a graduate scholarship to W. W. N. O. Professor F.
Hasanayn is thanked for the fruitful discussion with computa-
tional studies.
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dx.doi.org/10.1021/cs300619q | ACS Catal. 2013, 3, 32−40