𝔖 Bobbio Scriptorium

✦ LIBER ✦

Electronic Structure of Thiophene Oligomer Dications: An Alternative Interpretation from the Spin-Unrestricted DFT Study

✍ Scribed by Gao, Yi; Liu, Chun-Gen; Jiang, Yuan-Sheng

Book ID: 118119067
Publisher: American Chemical Society
Year: 2002
Tongue: English
Weight: 59 KB
Volume: 106
Category: Article
ISSN: 1089-5639
DOI: 10.1021/jp025531j

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

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