✦ LIBER ✦

A theoretical study of 2,2′;5′,2″-terthiophene (α-T) and its analogs. Part 1. Correlation of electronic structure and energies with herbicidal phototoxicity

✍ Scribed by Dawn C.S. Friedman; Paul Friedman

Book ID: 113258264
Publisher: Elsevier Science
Year: 1995
Tongue: English
Weight: 482 KB
Volume: 333
Category: Article
ISSN: 0166-1280
DOI: 10.1016/0166-1280(94)03930-j

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Synthesis, X-ray crystal structure and t

Synthesis, X-ray crystal structure and theoretical study of 4-ethyl-5-(2-thienyl)-2,4-dihydro-3 H -1,2,4-triazole-3-thione; structural comparison with its aromatic analogs

✍ Wawrzycka-Gorczyca, Irena; Siwek, Agata 📂 Article 📅 2011 🏛 Oldenbourg Wissenschaftsverlag 🌐 English ⚖ 357 KB

Bonding in clusters. Part 5. The electro

Bonding in clusters. Part 5. The electronic, molecular, and crystal structure of 1,10-B10H8(N2)2: a combined theoretical, photoelectron, and X-ray crystallographic study

✍ Whelan, Tom; Brint, Paul; Spalding, Trevor R.; McDonald, Walter S.; Lloyd, D. Ro 📂 Article 📅 1982 🏛 The Royal Society of Chemistry 🌐 English ⚖ 693 KB

MoS2 Single Slab as a Model for Active C

MoS2 Single Slab as a Model for Active Component of Hydrodesulfuration Catalyst: A Quantum Chemical Study. Part 1. Molecular and Electronic Structure of Mo12S24 Macromolecule and Its Adsorption Complex with H2S.

✍ I. I. Zakharov; A. N. Startsev 📂 Article 📅 2006 🏛 John Wiley and Sons ⚖ 10 KB 👁 2 views

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