An experiment for the undergraduate physical chemistry laboratory is described in which the Raman spectrum of liquid "para"-difluorobenzene is recorded and assigned. A density functional theory (DFT) calculation of the 30 normal modes of the molecule is undertaken using computational chemistry software. Students use group theory to…

Eleven different laboratory experiments were designed and executed throughout a semester to provide a meaningful research experience for 23 undergraduate biochemistry majors at UTSA. The topic of the semester was based on the idea of exploring new aspects to enhance our understanding of how the human body uses cytochrome P450 enzymes to metabolize…

Many introductory astronomy courses include concepts related to basic stellar properties. In general, these are concepts that originate from the human perception of starlight. This observational aspect is not easy to incorporate in the classroom. We explore if these concepts could be developed using the built-in data in a planetarium software.…

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…

A new app, freely available for Windows computers, has been developed to simulate tuning of an inductively coupled plasma mass spectrometer, on the basis of optimization data collected using a sector-field instrument. The app allows students to adjust parameters, including the torch position, gas flows, radio-frequency power, and guard-electrode…

Computational approaches toward simulating chemical systems and evaluating experimental data has gathered great momentum in recent years. The onset of more powerful computers and advanced software has been instrumental to this end. This manuscript presents a hands-on activity which trains students in basic coding skills within the Matlab…

Laboratories studying the anisotropic rotational diffusion of bromobenzene using nuclear spin relaxation and molecular dynamics simulations are described. For many undergraduates, visualizing molecular motion is challenging. Undergraduates rarely encounter laboratories that directly assess molecular motion, and so the concept remains an…

The "FluSpec" educational software package is a fully contained tutorial on the technique of fluorescence spectroscopy as well as a simulator on which experiments can be performed. The procedure for each of the experiments is also contained within the package along with example analyses of results that are obtained using the software.

A free program for the simulation of dynamic infrared (IR) spectra is presented. The program simulates the spectrum of two exchanging IR peaks based on simple input parameters. Larger systems can be simulated with minor modifications. The program is available as an executable program for PCs or can be run in MATLAB on any operating system. Source…

The coupling of a student experiment involving the preparation and use of a catalyst for the asymmetric epoxidation of an alkene with computational simulations of various properties of the resulting epoxide is set out in the form of a software toolbox from which students select appropriate components. At the core of these are the computational…

In this laboratory activity, the equilibrium between square pyramidal and octahedral V(IV)O[superscript 2+] complexes is described. We propose a set of experiments to synthesize and characterize two types of V(IV)O[superscript 2+] complexes. The experiment allows great flexibility and may be effectively used at a variety of levels and the activity…

An in-depth understanding of all parameters that affect an instrumental analysis method, allowing students to explore how these instruments work so that they are not just a "black box," is key to being able to optimize the technique and obtain the best possible results. It is, however, impractical to provide such in depth coverage of…

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 FluAnisot educational software package is a fully contained tutorial on the technique of fluorescence anisotropy measurement as well as a simulator on which two experiments can be performed. The procedure for each of the experiments is also contained within the package along with example analyses of results that were obtained using the…

States that if photochemical reactions can be followed spectrophotometrically, reactivities can be estimated by evaluating data from only one curve. Studies such a system using computerized evaluation and simulation. Uses chlorocuprate(II) complexes in acetonitrile solutions for the model systems. (MVL)