𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Experimental and Theoretical Probes of the Structure of Oxametallacycle Intermediates Derived from 1-Epoxy-3-butene on Ag(110) †

✍ Scribed by Medlin, J. Will; Sherrill, Adrian B.; Chen, Jingguang G.; Barteau, Mark A.

Book ID
125449928
Publisher
American Chemical Society
Year
2001
Tongue
English
Weight
177 KB
Volume
105
Category
Article
ISSN
0022-3654

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Oxametallacycle formation via ring-openi
Oxametallacycle formation via ring-opening of 1-epoxy-3-butene on Ag(1 1 0): a combined experimental/theoretical approach
✍ J.Will Medlin; Mark A Barteau; John M Vohs 📂 Article 📅 2000 🏛 Elsevier Science 🌐 English ⚖ 493 KB

Temperature-programmed desorption (TPD), high resolution electron energy loss spectroscopy (HREELS), and density functional theory (DFT) calculations were used to study the interaction of 1-epoxy-3-butene (EpB) with the Ag(1 1 0) surface. The goal of this study was to better understand the nature of

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