๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

Molecular orbital computations of the internal rotational potentials in 2-, 3-, and 4-fluorostyrene. Comparison with experiment

โœ Scribed by Ted Schaefer; Rudy Sebastian

Book ID
107733353
Publisher
Elsevier Science
Year
1989
Tongue
English
Weight
321 KB
Volume
163
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

๐Ÿ“œ SIMILAR VOLUMES

[Studies in Surface Science and Catalysi
[Studies in Surface Science and Catalysis] New Horizons in Catalysis, Proceedings of the 7th International Congress on Catalysis Volume 7 || Isotopic Exchange of Molecular Oxygen with the Oxygen of Isostructural Al2 (MoO4)3, Cr2(MoO4)3 AND Fe2 (MoO4)3 Catalysts
โœ Georgiev-klissueski, D. ๐Ÿ“‚ Article ๐Ÿ“… 1981 ๐Ÿ› Elsevier ๐ŸŒ English โš– 630 KB

New horizons in catalysis: Part 7B. Proceedings of the 7th International Congress on Catalysis, Tokyo, 30 June-4 July 1980 (Studies in surface science and catalysis)

Vibrational spectrum and molecular struc
Vibrational spectrum and molecular structure of triphenylamine monomer: A combined matrix-isolation FTIR and theoretical studyElectronic supplementary information (ESI) available: Fig. S1 provides atom numbering and Table S1 optimized geometry parameters and rotational constants for the TPA molecule. Table S2 provides a list of calculated frequencies and descriptions for fully symmetrical (A1) vibrations in the TPA monomer. Figs. S2?S4 present changes in the TPA molecule geometry during potential energy scans with different symmetry restrictions.See http://www.rsc.org/suppdata/cp/b3/b306489a/
โœ Reva, Igor; Lapinski, Leszek; Chattopadhyay, Nitin; Fausto, Rui ๐Ÿ“‚ Article ๐Ÿ“… 2003 ๐Ÿ› Royal Society of Chemistry ๐ŸŒ English โš– 155 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 ?๏ฟฝ 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 ๏ฟฝ, and ?vec-values for compounds 1?51 in the gas phase. See http://www.rsc.org/suppdata/cp/b3/b314150k/
โœ Hrobarik, Peter; Zahradnik, Pavol; Fabian, Walter M. F. ๐Ÿ“‚ Article ๐Ÿ“… 2004 ๐Ÿ› Royal Society of Chemistry ๐ŸŒ English โš– 410 KB