𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Synthesis and characterisation of some new boron compounds containing the 2,4,6-(CF3)3C6H2 (fluoromes = Ar), 2,6-(CF3)2C6H3 (fluoroxyl = Ar?), or 2,4-(CF3)2C6H3 (Ar?) ligandsElectronic supplementary information (ESI) available: rotatable 3-D molecular structure diagrams of experimental structures of 2, 8, 16, 17 and 22 and of HF/6-31G* optimised geometries in CHIME format and tables of data for the HF/6-31G* optimized geometries. See http://www.rsc.org/suppdata/dt/b3/b309820f/

✍ Scribed by Cornet, St�phanie M.; Dillon, Keith B.; Entwistle, Christopher D.; Fox, Mark A.; Goeta, Andr�s E.; Goodwin, Helen P.; Marder, Todd B.; Thompson, Amber L.

Book ID
120047831
Publisher
Royal Society of Chemistry
Year
2003
Tongue
English
Weight
295 KB
Volume
23
Category
Article
ISSN
1477-9226

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

A study of the ring-opening of lactides
A study of the ring-opening of lactides and related cyclic esters by Ph2SnX2 and Ph3SnX compounds (X?=?NMe2, OR)Electronic supplementary information (ESI) available: preparation and characterization data for Ar3SnX, Ph2SnNMe2 and Ph2Sn(OPri)2 compounds [X?=?NMe2, OMe, OPri, OBut, OPh, OCH(CF3)2, PPh2 and Ar?=?Ph, o-MeC6H4]; NOE data and NMR spectra available. See http://www.rsc.org/suppdata/nj/b3/b300101f/
✍ Chisholm, Malcolm H.; Delbridge, Ewan E. 📂 Article 📅 2003 🏛 Royal Society of Chemistry 🌐 English ⚖ 259 KB
Exo-?-bonding to an ortho-carborane hype
Exo-?-bonding to an ortho-carborane hypercarbon atom: systematic icosahedral cage distortions reflected in the structures of the fluoro-, hydroxy- and amino-carboranes, 1-X-2-Ph-1,2-C2B10H10�(X = F, OH or NH2) and related anionsElectronic supplementary information (ESI) available: CIF file for five ortho-carborane derivatives. Tables of energies for MP2/6?31G* optimised geometries, selected structural data for the aminocarborane PhCb�NH2 and for biscarborane derivatives. See http://www.rsc.org/suppdata/dt/b4/b406422d/
✍ Boyd, Lynn A.; Clegg, William; Copley, Royston C. B.; Davidson, Matthew G.; Fox, 📂 Article 📅 2004 🏛 Royal Society of Chemistry 🌐 English ⚖ 611 KB
1H-1,3-Diazepines, 5H-1,3-diazepines, 1,
1H-1,3-Diazepines, 5H-1,3-diazepines, 1,3-diazepinones, and 2,4-diazabicyclo[3.2.0]heptenesPreliminary reports on parts of this work have been published in ref 1. This paper is Diazepines, Part 3. For Part 2, see ref 2.,Electronic supplementary information (ESI) available: NMR spectra of 4a, 4c, 19v ? 20, 19a ? 25a, and 19g ? 25g (Fig. S1?S6), Arrhenius and Eyring plots for H-exchange in 4b,c (Fig. S7), views of the X-ray crystal structures of compounds 26 and 22bB (Fig. S8?S9), bond lengths and angles for compounds 4k, 22bB and 26, preparative procedures and characterization data for all compounds not described in the Experimental section, and computational data (Cartesian coordinates, absolute energies, IR, 1H and 13C NMR) for 20a?c, 21a?b, 22aA?F and 22aB dimer. See http://www.rsc.org/suppdata/ob/b3/b317099c/
✍ Reisinger, Ales; Koch, Rainer; Bernhardt, Paul V.; Wentrup, Curt 📂 Article 📅 2004 🏛 Royal Society of Chemistry 🌐 English ⚖ 496 KB
Oxygenate, oxyalkyl and alkoxycarbonyl t
Oxygenate, oxyalkyl and alkoxycarbonyl thermochemistry and rates for hydrogen abstraction from oxygenatesElectronic supplementary information (ESI) available: Supplementary Table A: The MP2/6-31G(d?) optimized Cartesian coordinates (in ?), the unscaled harmonic vibrational frequencies (in cm?1) and rotational CONSTS (in GHz) at the HF/6-31G(d?) level of the transition structures involved in the abstraction by H atom from the methoxy, primary and secondary alkoxy, carbonyl and hydroperoxy hydrogens. Supplementary Table B: The MP2/6-31G(d?) optimized Cartesian coordinates (in ?), the unscaled harmonic vibrational frequencies (in cm?1) and rotational constants (in GHz) at the HF/6-31G(d?) level of the transition structures involved in the abstraction by CH3 group from the methoxy, primary and secondary alkoxy, carbonyl and hydroperoxy hydrogens. Supplementary Table C: Number of minima on the one-dimensional rotational potential energy surface and the relative energies (in kcal mol?1) of minima together with the total barrier height (in kcal mol?1) for rotation around the specified bond at the HF/6-31G(d?) level. See http://www.rsc.org/suppdata/cp/b3/b307050f/
✍ Sumathi, R.; Green, Jr., William H. 📂 Article 📅 2003 🏛 Royal Society of Chemistry 🌐 English ⚖ 345 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
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