Your search
Results 6 resources
-
Spectroscopy is often one of the most difficult subjects in an organic chemistry course for students to master. One difficulty comes from relating peaks in a spectrum with structural features. For example, when teaching infrared spectroscopy, it is often difficult to connect the theory between bending and stretching vibrations to the actual peaks. iSpartan for the iOS platform allows this to be done easily without the high cost of the full Spartan software. © 2014 The American Chemical Society and Division of Chemical Education, Inc.
-
Post examination self-assessment surveys were utilized to explore student performance on examinations in organic chemistry courses. This study of student self-perception looked at the application of the Kruger-Dunning effect in organic chemistry courses. The results include a comparison of student performance to expectations and the amount of time spent preparing. Results for poorer performing students indicate a lack of connectivity between perception and actual results. © 2014 American Chemical Society.
-
We extrapolate to the perturbative triples (T)/complete basis set (CBS) limit using double zeta basis sets without polarization functions (Wesleyan-1-Triples-2zeta or "Wes1T-2Z") and triple zeta basis sets with a single level of polarization functions (Wesleyan-1-Triples-3zeta or "Wes1T-3Z"). These basis sets were optimized for 102 species representing the first two rows of the Periodic Table. The species include the entire set of neutral atoms, positive and negative atomic ions, as well as several homonuclear diatomic molecules, hydrides, rare gas dimers, polar molecules, such as oxides and fluorides, and a few transition states. The extrapolated Wes1T-(2,3)Z triples energies agree with (T)/CBS benchmarks to within +/-0.65 mEh, while the rms deviations of comparable model chemistries W1, CBS-APNO, and CBS-QB3 for the same test set are +/-0.23 mEh, +/-2.37 mEh, and +/-5.80 mEh, respectively. The Wes1T-(2,3)Z triples calculation time for the largest hydrocarbon in the G2/97 test set, C6H5Me(+), is reduced by a factor of 25 when compared to W1. The cost-effectiveness of the Wes1T-(2,3)Z extrapolation validates the usefulness of the Wes1T-2Z and Wes1T-3Z basis sets which are now available for a more efficient extrapolation of the (T) component of any composite model chemistry.
-
Mauve was the first synthetic organic dyestuff to be manufactured industrially. It was synthesized in 1856 by William H. Perkin. It is composed by different molecules named mauveine A, B, B2 and C. In this study, the dye was synthesized, and its individual components were analyzed by ordinary Raman spectroscopy (both dispersive and Fourier-transform-), and surface-enhanced Raman spectroscopy, after separation by thin-layer chromatography. Only surface-enhanced Raman scattering (SERS) gave rise to satisfactory Raman spectra of the dye. Five different fractions were separated on the thin layer chromatography plate, and Raman and SERS measurements were carried out directly on each separated spot on the plate. As in the analysis of the raw product of the synthesis, only SERS gave high quality Raman spectra for the eluted spots. The assignment of the normal modes of mauveine was aided by performing density functional theory calculations. Copyright © 2014 John Wiley & Sons, Ltd.
-
Various 5-substituted 1H-tetrazoles were synthesized from aryl nitriles, alkyl nitriles, and vinyl nitriles reacting with sodium azide. The tetrazoles were recovered in high yield under mild conditions when the reaction was catalyzed by ytterbium triflate hydrate in dimethylformamide. Other rare-earth and post-transition metal catalysts were also investigated. © 2014 Elsevier Ltd. All rights reserved.
Explore
Department
Resource type
- Book (1)
- Book Section (1)
- Journal Article (4)
Publication year
Resource language
- English (6)