A computational experiment investigating the [superscript 1]H and [superscript 13]C nuclear magnetic resonance (NMR) chemical shifts of molecules with unpaired electrons has been developed and implemented. This experiment is appropriate for an upper-level undergraduate laboratory course in computational, physical, or inorganic chemistry. The…

A computational experiment that investigates the optical activity of the amino acid valine has been developed for an upper-level undergraduate physical chemistry laboratory course. Hybrid density functional theory calculations were carried out for valine to confirm the rule that adding a strong acid to a solution of an amino acid in the l…

We investigate why the particle-in-a-box (PB) model works well for calculating the absorption wavelengths of cyanine dyes and why it does not work for conjugated polyenes. The PB model is immensely useful in the classroom, but owing to its highly approximate character there is little reason to expect that it can yield quantitative agreement with…