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Electron spin resonance studies of the methane radical cations (12,13CH+4, 12,13CDH+3, 12CD2H+2, 12CD3H+, 12CD+4) in solid neon matrices between 2.5 and 11 K: Analysis of tunneling

✍ Scribed by Knight, Lon B.; King, Gina M.; Petty, Jeffrey T.; Matsushita, Michio; Momose, Takamasa; Shida, Tadamasa

Book ID: 118279019
Publisher: American Institute of Physics
Year: 1995
Tongue: English
Weight: 476 KB
Volume: 103
Category: Article
ISSN: 0021-9606
DOI: 10.1063/1.470222

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📜 SIMILAR VOLUMES

Mesophases of Alkylammonium Salts. IV. D

Mesophases of Alkylammonium Salts. IV. Disorder and Motion in the High Homologs: A Solid State 13 C NMR Study on (C n H 2n+1 ) 4 NBr, n = 8, 10, 12, and 18 and [CH 3 (CH 2 ) 11 ] 4 NI

✍ Cheng, J.; Xenopoulos, A.; Wunderlich, B. 📂 Article 📅 1993 🏛 Taylor and Francis Group 🌐 English ⚖ 972 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