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Lattice constants of K7Cm6F31 trends in the 1:1 and 7:6 alkali metal-actinide(IV) series

✍ Scribed by Thomas K. Keenan

Book ID
103108815
Publisher
Elsevier Science
Year
1967
Weight
179 KB
Volume
3
Category
Article
ISSN
0020-1650

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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/
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Bibliography%H. Chen, K. Pan, and Y. T.
Bibliography%H. Chen, K. Pan, and Y. T. Lee, “Separation of Strontium from Barium Ions by Paperelectrochromatography,” J . Chin. Chem . Soc . Series II 6 , 47 (1959).%H. Hamaguchi, H. Cheng, and Y. T. Lee, “Study of the Radioactivity of Hokutolite,” J . Chin. Chem . Soc . II 9 , 1 (1962).%Y. T. Lee and B. H. Mahan, “Photosensitized Ionization of Alkali Metal Vapors,” J . Chem . Phys . 42 , 2893−2896 (1965).%Y. T. Lee and B. H. Mahan, “Mobilities of Cesium and Rubidium Ion in Their Parent Vapors,” J . Chem . Phys . 43 , 2016−2019 (1965).%W. R. Gentry, E. A. Gislason, Y. T. Lee, C. W. Tsao, and B. H. Mahan, “Product Energy and Angular Distributions from the Reaction of N 2+ with Isotopic Hydrogen Molecules,” Discuss. Faraday Soc . 44 , 137−145 (1967).%W. R. Gentry, Y. T. Lee, and B. H. Mahan, “Charge Transfer between Positive Alkali Ions and Atoms,” J . Chem . Phys . 49 , 1758−1762 (1968).%Y. T. Lee, J. D. McDonald, P. R. LeBreton, and D. R. Herschbach, “Molecular Beam Kinetics: Evidence for Short-Range Attraction in Halogen Atom-Molecule Exchange Reactions,” J . Chem<
📂 Article 📅 1997 🏛 American Chemical Society 🌐 English ⚖ 165 KB