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Basicity of lactones and cyclic ketones towards I2 and ICl. An experimental and theoretical studyElectronic supplementary information (ESI) available: total energies (Eh), zero point energies (ZPE) and entropy values (S) of ketones and ketones-I2/ICl and of lactones and lactones-I2/ICl. See http://www.rsc.org/suppdata/nj/b3/b305387n/

✍ Scribed by El Firdoussi, A.; Esseffar, M.; Bouab, W.; Lamsabhi, A.; Abboud, J.-L. M.; M�, O.; Y��ez, M.

Book ID
118255161
Publisher
Royal Society of Chemistry
Year
2003
Tongue
English
Weight
202 KB
Volume
27
Category
Article
ISSN
1144-0546

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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/
✍ Okazaki, Takao; Laali, Kenneth K. 📂 Article 📅 2004 🏛 Royal Society of Chemistry 🌐 English ⚖ 409 KB