Inorganic Chemistry
Article
using other density functionals (B3LYP,35,36 wB97XD37) and basis sets
(def2-SVP)38 produced analogous geometries and energetic trends, so
they are not reported. Frequency calculations indicate that all
compounds were at a minimum with zero imaginary frequencies. All
reported calculations include solvent effect correction using the
integral equation formulation of the polarizable continuum model
(IEFPCM)39−41 with acetonitrile solvent parameters. Single-point
calculations (including MP2, SOS-MP2,42 and SCS-MP243 energies)
were performed using the M06-2X/def2-TZVP optimized geometries.
ΔG values reported in the manuscript are the SCS-MP2 electronic
energies including solvent effects incorporating the M06-2X/def2-
TZVP gas-phase thermochemical corrections (standard T = 298.15 K
and p = 1 atm).
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ASSOCIATED CONTENT
■
S
* Supporting Information
Cartesian coordinates and energies for optimized geometries.
Proton, 13C, and 125Te NMR spectra of synthesized
compounds. This material is available free of charge via the
AUTHOR INFORMATION
■
Corresponding Author
Notes
(30) Kuhn, N.; Abu-Rayyan, A.; Piludu, C.; Steimann, M. Heteroatom
Chem. 2005, 16, 316.
(31) Kuhn, N.; Bohnen, H.; Fahl, J.; Blaser, D.; Boese, R. Chem. Ber.
1996, 129, 1579.
The authors declare no competing financial interest.
(32) Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.;
Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci,
B.; Petersson, G. A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H.
P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.;
Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima,
T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, J. A., Jr.;
Peralta, P. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.;
Kudin, K. N.; Staroverov, V. N.; Kobayashi, R.; Normand, J.;
Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi,
J.; Cossi, M.; Rega, N.; Millam, N. J.; Klene, M.; Knox, J. E.; Cross, J.
B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R.
E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.;
Martin, R. L.; Morokuma, K.; Zakrzewski, V. G.; Voth, G. A.; Salvador,
ACKNOWLEDGMENTS
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We thank The La Trobe Institute for Molecular Science for
their generous funding of this project, La Trobe University,
NCI-NF and VPAC are thanked for generous grants of
computing resources. This work is also supported by an ARC
DECRA fellowship (J.L.D., DE130100186).
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