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A B3LYP study on the C–H activation in propane by neutral and +1 charged low-energy platinum clusters with 2–6 atoms

✍ Scribed by T. Cameron Shore, Drake Mith, Doug DePrekel…

Book ID
120763192
Publisher
Springer-Verlag
Year
2013
Tongue
English
Weight
915 KB
Volume
109
Category
Article
ISSN
1878-5190

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Oxygenate, oxyalkyl and alkoxycarbonyl t
Oxygenate, oxyalkyl and alkoxycarbonyl thermochemistry and rates for hydrogen abstraction from oxygenatesElectronic supplementary information (ESI) available: Supplementary Table A: The MP2/6-31G(d?) optimized Cartesian coordinates (in ?), the unscaled harmonic vibrational frequencies (in cm?1) and rotational CONSTS (in GHz) at the HF/6-31G(d?) level of the transition structures involved in the abstraction by H atom from the methoxy, primary and secondary alkoxy, carbonyl and hydroperoxy hydrogens. Supplementary Table B: The MP2/6-31G(d?) optimized Cartesian coordinates (in ?), the unscaled harmonic vibrational frequencies (in cm?1) and rotational constants (in GHz) at the HF/6-31G(d?) level of the transition structures involved in the abstraction by CH3 group from the methoxy, primary and secondary alkoxy, carbonyl and hydroperoxy hydrogens. Supplementary Table C: Number of minima on the one-dimensional rotational potential energy surface and the relative energies (in kcal mol?1) of minima together with the total barrier height (in kcal mol?1) for rotation around the specified bond at the HF/6-31G(d?) level. See http://www.rsc.org/suppdata/cp/b3/b307050f/
✍ Sumathi, R.; Green, Jr., William H. 📂 Article 📅 2003 🏛 Royal Society of Chemistry 🌐 English ⚖ 345 KB
Bibliography%H. Chen, K. Pan, and Y. T.
Bibliography%H. Chen, K. Pan, and Y. T. Lee, “Separation of Strontium from Barium Ions by Paperelectrochromatography,” J . Chin. Chem . Soc . Series II 6 , 47 (1959).%H. Hamaguchi, H. Cheng, and Y. T. Lee, “Study of the Radioactivity of Hokutolite,” J . Chin. Chem . Soc . II 9 , 1 (1962).%Y. T. Lee and B. H. Mahan, “Photosensitized Ionization of Alkali Metal Vapors,” J . Chem . Phys . 42 , 2893−2896 (1965).%Y. T. Lee and B. H. Mahan, “Mobilities of Cesium and Rubidium Ion in Their Parent Vapors,” J . Chem . Phys . 43 , 2016−2019 (1965).%W. R. Gentry, E. A. Gislason, Y. T. Lee, C. W. Tsao, and B. H. Mahan, “Product Energy and Angular Distributions from the Reaction of N 2+ with Isotopic Hydrogen Molecules,” Discuss. Faraday Soc . 44 , 137−145 (1967).%W. R. Gentry, Y. T. Lee, and B. H. Mahan, “Charge Transfer between Positive Alkali Ions and Atoms,” J . Chem . Phys . 49 , 1758−1762 (1968).%Y. T. Lee, J. D. McDonald, P. R. LeBreton, and D. R. Herschbach, “Molecular Beam Kinetics: Evidence for Short-Range Attraction in Halogen Atom-Molecule Exchange Reactions,” J . Chem<
📂 Article 📅 1997 🏛 American Chemical Society 🌐 English ⚖ 165 KB