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Origins of stereoselectivity in the chelation-controlled addition of alkyl radicals to ??-methylene-??-oxycarboxylic acid estersElectronic suppementary information (ESI) available: heats of formation and low energy conformers. See http://www.rsc.org/suppdata/p1/b2/b205613p/

✍ Scribed by Nagano, Hajime; Toi, Satoko; Matsuda, Mikako; Hirasawa, Tamano; Hirasawa, Satomi; Yajima, Tomoko

Book ID: 121470554
Publisher: Royal Society of Chemistry
Year: 2002
Weight: 954 KB
Volume: 22
Category: Article
ISSN: 1472-7781
DOI: 10.1039/B205613P

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📜 SIMILAR VOLUMES

Substituent effects in the addition of c

Substituent effects in the addition of carboxylic acids to arylcarbodiimidesElectronic supplementary information (ESI) available: details on the preparation of substrates and carbodiimide characterization data. See http://www.rsc.org/suppdata/p2/b1/b105867n/

✍ Mock, William L.; Ochwat, Krzysztof J. 📂 Article 📅 2002 🏛 Royal Society of Chemistry 🌐 English ⚖ 152 KB

A kinetic EPR study of the dissociation

A kinetic EPR study of the dissociation of 1-carbamoyl-1-methylcyclohexa-2,5-dienyl radicals: release of aminoacyl radicals and their cyclisationElectronic supplementary information (ESI) available: Selected EPR spectra, measured radical concentrations and the corresponding rate constants at each temperature for each cyclohexadienyl. AM1 computed heats of formation and selected geometric parameters for a series of cyclohexadienyl radicals and dissociation products. UB3LYP computed energies for model aminoacyl radicals. See http://www.rsc.org/suppdata/p2/b2/b206768d/

✍ Franco Bella, A.; Jackson, Leon V.; Walton, John C. 📂 Article 📅 2002 🏛 Royal Society of Chemistry 🌐 English ⚖ 131 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