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Quasiclassical calculations of one-dimensional potential parameters of the hydrogen migration in meso-tetraphenylporphine from experimental tunnel rates

✍ Scribed by Limbach, Hans-Heinrich; Hennig, Jürgen

Book ID
121654541
Publisher
American Institute of Physics
Year
1979
Tongue
English
Weight
485 KB
Volume
71
Category
Article
ISSN
0021-9606

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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