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Decarboxylation of carbonyloxy radicals: a density functional studyElectronic supplementary information (ESI) available: Tables 3?5: Harmonic vibrational frequencies ?i of the reactant and the saddle point species for RC(O)O (R?=?PhO, PhCH2 and NphO). See http://www.rsc.org/suppdata/cp/b3/b304544g/

✍ Scribed by Kling, Matthias; Schmatz, Stefan

Book ID: 120283697
Publisher: Royal Society of Chemistry
Year: 2003
Tongue: English
Weight: 305 KB
Volume: 5
Category: Article
ISSN: 1463-9076
DOI: 10.1039/B304544G

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📜 SIMILAR VOLUMES

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