𝔖 Bobbio Scriptorium
✦   LIBER   ✦

On the Bond Length Change upon 4f1→ 5d1Excitations in Eightfold Coordination: CaF2:Ce3+Cubic Defects

✍ Scribed by Zoila Barandiarán; Luis Seijo

Book ID
105885890
Publisher
Springer
Year
2006
Tongue
English
Weight
140 KB
Volume
116
Category
Article
ISSN
1432-2234

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

1H-1,3-Diazepines, 5H-1,3-diazepines, 1,
1H-1,3-Diazepines, 5H-1,3-diazepines, 1,3-diazepinones, and 2,4-diazabicyclo[3.2.0]heptenesPreliminary reports on parts of this work have been published in ref 1. This paper is Diazepines, Part 3. For Part 2, see ref 2.,Electronic supplementary information (ESI) available: NMR spectra of 4a, 4c, 19v ? 20, 19a ? 25a, and 19g ? 25g (Fig. S1?S6), Arrhenius and Eyring plots for H-exchange in 4b,c (Fig. S7), views of the X-ray crystal structures of compounds 26 and 22bB (Fig. S8?S9), bond lengths and angles for compounds 4k, 22bB and 26, preparative procedures and characterization data for all compounds not described in the Experimental section, and computational data (Cartesian coordinates, absolute energies, IR, 1H and 13C NMR) for 20a?c, 21a?b, 22aA?F and 22aB dimer. See http://www.rsc.org/suppdata/ob/b3/b317099c/
✍ Reisinger, Ales; Koch, Rainer; Bernhardt, Paul V.; Wentrup, Curt 📂 Article 📅 2004 🏛 Royal Society of Chemistry 🌐 English ⚖ 496 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/
✍ Okazaki, Takao; Laali, Kenneth K. 📂 Article 📅 2004 🏛 Royal Society of Chemistry 🌐 English ⚖ 409 KB