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A new proposal for the primary and secondary structure of the glycan moiety of pseudomurein : Conformational energy calculations on the glycan strands with talosaminuronic acid in 1C conformation and comparison with murein

✍ Scribed by Bernd LEPS; Harald LABISCHINSKI; Gerhard BARNICKEL; Hans BRADACZEK; Peter GIESBRECHT

Book ID: 115122727
Publisher: John Wiley and Sons
Year: 1984
Tongue: English
Weight: 693 KB
Volume: 144
Category: Article
ISSN: 1432-1327
DOI: 10.1111/j.1432-1033.1984.tb08461.x

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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