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Effect of N, C and B interstitial atoms on local bonding structure in mechanically activated TiH2/h-BN, TiH2/C, and TiH2/B mixtures

✍ Scribed by O.S. Morozova; T.I. Khomenko; Ch. Borchers; A.V. Leonov; E.Z. Kurmaev; A. Moewes

Book ID: 116604131
Publisher: Elsevier Science
Year: 2009
Tongue: English
Weight: 569 KB
Volume: 483
Category: Article
ISSN: 0925-8388
DOI: 10.1016/j.jallcom.2008.08.093

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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