Benzoin, an [alpha]-hydroxy ketone, is stereoselectively reduced by sodium borohydride to yield hydrobenzoin, the stereochemistry of which is determined by acetalization and analysis of the derivative by NMR spectroscopy. This classical experiment has been enhanced by modern spectroscopic and computational analysis to enable students to…

We have developed a curriculum for the organic chemistry laboratory in which students draw on authentic usage of spectroscopy, spectrometry, and computational chemistry to explain chemical phenomena. This curriculum, which has been continuously refined over a decade, has been explored by many thousands of students and is scalable to small and…

Biochemistry is about structure and function, but it is also about data and this is where computers come in. From my time as a graduate student and post doc, whenever I encountered data I thought, "I can work this up by hand, but I think a computer could do a better job." Since that time, I have been working at the interface of…

Computational and atmospheric chemistry are two important branches of contemporary chemistry. With the present topical nature of climate change and global warming, it is more crucial than ever that students are aware of and exposed to atmospheric chemistry, with an emphasis on how modeling may aid in understanding how atmospherically relevant…

Techniques from the branch of artificial intelligence known as machine learning (ML) have been applied to a wide range of problems in chemistry. Nonetheless, there are very few examples of pedagogical activities to introduce ML to chemistry students in the chemistry education literature. Here we report a computational activity that introduces…

The hydrogen bonding of phenol can be used as an introductory model for biological systems because of its structural similarities to tyrosine, a para-substituted phenol that is an amino acid essential to the synthesis of proteins. Phenol is able to form hydrogen bonds readily in solution, which makes it a suitable model for biological…

This laboratory exercise introduces undergraduate chemistry majors to the spectroscopic and theoretical study of the polycyclic aromatic hydrocarbon (PAH), corannulene. Students explore the spectroscopic properties of corannulene using UV-vis and Raman vibrational spectroscopies. They compare their experimental results to simulated vibrational…

The isotopic distribution in mass spectroscopy is described for identifying pure compounds, being able to distinguish molecular fragments by masses. Punnett squares are familiar, easy to compute, and often graphical which makes helpful to students and the relative distribution of isotopic combination is easily generated for even isotopic…

Discusses the determination of the position of the absorption maximum in wide bands as well as the confidence limits for such calculations. A simple method, suited for pocket calculators, for the numerical evaluation of these calculations is presented. (BB)

Presented are definitions and a grid to clarify relationships between terms. Discussed is an example of the application of Einstein coefficients and some suggestions for teaching this concept. (CW)

Presented is an experiment where the concentrations of three metal ions in a solution are simultaneously determined by ultraviolet-vis spectroscopy. Availability of the computer program used for statistically analyzing data using a multivariate linear regression is listed. (KR)

Described are several spreadsheet templates which use the functions of iteration and logical look-up which allow students to calculate and graph quantum mechanical functions and to simulate rotational and vibrational energy level and spectra. The templates are listed in the appendix. (KR)

Described in this article is a problem-solving activity which integrates the application of microcomputers with the learning of physical chemistry. Students use the program with spectroscopic data to calculate the thermodynamic properties and compare them with the values from the thermochemical tables. (Author/KR)