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Acidic and basic properties of nitramide, and the catalysed decomposition of nitramide and related compounds: an ab initio theoretical investigationElectronic supplementary information (ESI) available: selected geometrical parameters, energies and zero point energies of nitramide 1, its aci-nitro isomers 4a–d, anion 7, and molecular complexes MC1 and MC1′ calculated at MP2/6-31G** and MP2/6-311++G** levels of theory. See http://www.rsc.org/suppdata/p2/b1/b105074p/

✍ Scribed by Eckert-Maksić, Mirjana; Maskill, Howard; Zrinski, Irena

Book ID
119955356
Publisher
Royal Society of Chemistry
Year
2001
Tongue
English
Weight
923 KB
Volume
11
Category
Article
ISSN
1472-779X

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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