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Photocyclisation of 1,2-diarylpyridinium cations and the photobis-cyclisation of 1,2,6-triarylpyridinium cations. X-Ray crystal structure of 9-phenyl-2,10b-diazadibenzo[fg,op]naphthacenium perchlorate

✍ Scribed by Katritzky, Alan R.; Zakaria, Zuriati; Lunt, Edward; Jones, Peter G.; Kennard, Olga

Book ID: 120715705
Publisher: The Royal Society of Chemistry
Year: 1979
Tongue: English
Weight: 193 KB
Volume: 6
Category: Article
ISSN: 0022-4936
DOI: 10.1039/C39790000268

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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/

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