𝔖 Bobbio Scriptorium

✦ LIBER ✦

Further examples of preferred transition state geometries in the oxidative cyclisation of indole and isoquinoline derivatives

✍ Scribed by Mark Powell; Malcolm Sainsbury

Book ID: 104235331
Publisher: Elsevier Science
Year: 1981
Tongue: French
Weight: 175 KB
Volume: 22
Category: Article
ISSN: 0040-4039
DOI: 10.1016/s0040-4039(01)83031-8

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Further studies on the stabilization of

Further studies on the stabilization of high and low oxidation states in aromatic imine ligand complexes of first row transition metals. I. Substituted bipyridine complexes of cobalt and iron

✍ Joseph M. Rao; Michael C. Hughes; Daniel J. Macero 📂 Article 📅 1979 🏛 Elsevier Science 🌐 English ⚖ 427 KB

Further studies on the stabilization of

Further studies on the stabilization of high and low oxidation states in aromatic imine ligand complexes of first row transition metals. II. Substituted bipyridine complexes of manganese(II) and chromium(III)

✍ Michael C. Hughes; Joseph M. Rao; Daniel J. Macero 📂 Article 📅 1979 🏛 Elsevier Science 🌐 English ⚖ 337 KB

Computational design of benzothiazole-de

Computational design of benzothiazole-derived push?pull dyes with high molecular quadratic hyperpolarizabilitiesElectronic supplementary information (ESI) available: Table S1: Heats of formation and relevant torsional angles (AM1) and ZINDO (gas phase and dioxane solution) dipole moments and ?vec-values for different conformations of compounds 1?51. Table S2: B3LYP/6-31G* energies, zero point energy corrections (au), torsional angles, DRRPA-HF/6-31G* and ZINDO (gas phase) hyperpolarizabilities for different conformations. Table S3: Contributions (two-state model, other configurations) to ZINDO gas phase hyperpolarizabilities (B3LYP/6-31G* lowest energy conformation). Table S4: Orbital energies and coefficients (2pz, 3pz) of the two highest occupied and two lowest virtual orbitals of pertinent model compounds. Table S5: Main configurations (gas phase, ZINDO, B3LYP/6-31G* geometry), wavenumbers ?, oscillator strengths f, and difference ?� of dipole moment for the first two electronic transitions (states). Table S6: Main configurations (gas phase, TDDFT/B3LYP/6-31G*//B3LYP/6-31G*), wavenumbers ? and oscillator strengths f for the first few electronic transitions (states) of compounds 1?4, 16, 42 and 48?50. Table S7: ZINDO SOS results (wavelength ?max of first absorption band (f > 0.1), dipole moment �, and ?vec-values for compounds 1?51 in the gas phase. See http://www.rsc.org/suppdata/cp/b3/b314150k/

✍ Hrobarik, Peter; Zahradnik, Pavol; Fabian, Walter M. F. 📂 Article 📅 2004 🏛 Royal Society of Chemistry 🌐 English ⚖ 410 KB