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Natural and hemisynthetic neoclerodane diterpenoids from Scutellaria and their antifeedant activityElectronic supplementary information (ESI) available: natural neoclerodanes from Scutellaria. See http://www.rsc.org/suppdata/np/b1/b111150g/

โœ Scribed by Bruno, Maurizio; Piozzi, Franco; Rosselli, Sergio

Book ID
120472268
Publisher
Royal Society of Chemistry
Year
2002
Tongue
English
Weight
438 KB
Volume
19
Category
Article
ISSN
0265-0568

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๐Ÿ“œ SIMILAR VOLUMES

Electronic properties of para-substitute
Electronic properties of para-substituted thiophenols and disulfides from 13C NMR spectroscopy and ab initio calculations: relations to the Hammett parameters and atomic chargesElectronic supplementary information (ESI) available: all characterization data are tabulated in Table S1. A figure showing the dependence of the natural charge of the C1 atom of the disulfides on the 13C NMR chemical shift is also provided. See http://www.rsc.org/suppdata/nj/b3/b300048f/
โœ Sengar, Raghvendra S.; Nemykin, Victor N.; Basu, Partha ๐Ÿ“‚ Article ๐Ÿ“… 2003 ๐Ÿ› Royal Society of Chemistry ๐ŸŒ English โš– 316 KB
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/
โœ Sumathi, R.; Green, Jr., William H. ๐Ÿ“‚ Article ๐Ÿ“… 2003 ๐Ÿ› Royal Society of Chemistry ๐ŸŒ English โš– 345 KB
Electrophilic and oxidative chemistry of
Electrophilic and oxidative chemistry of pyrene and its non-alternant isomers: theoretical (DFT, GIAO-NMR, NICS) study of protonation carbocations and oxidation dications from pyrene, azupyrene (dicyclopenta[ef,kl]heptalene) and dicyclohepta[ed,gh]pentaleneElectronic supplementary information (ESI) available: Table S1: Electronic energies (E), zero point energies (ZPE) and Gibbs free energies (G) obtained from DFT calculations for the studied molecules and cations at B3LYP/6-31G(d) level. Figs. S1, S8 and S10 and Tables S2?S14: Optimized structures and Cartesian coordinates for 1, 1aH+, 1bH22+, 12+, 2, 2aH+, 2aH22+, 22+, 3, 3cH+, 3eH22+ and 32+. Figs. S2, S3 and S4: Computed 13C NMR chemical shifts and NPA-derived charges for 1aH+, 122+ and 12+. Fig. S5: Experimental 13C NMR chemical shifts for 1aH+ and 12+. Figs. S6, S7, and S12: HOMO?LUMO forms in the oxidation dications. Figs. S9 and S11: Bond-lengths in X-ray derived and computed structures for 2 and 3. See http://www.rsc.org/suppdata/ob/b4/b405009f/
โœ Okazaki, Takao; Laali, Kenneth K. ๐Ÿ“‚ Article ๐Ÿ“… 2004 ๐Ÿ› Royal Society of Chemistry ๐ŸŒ English โš– 409 KB