This is the fifth in a series of exercises used to teach computational chemistry. It has been adapted, with permission, from a Shodor CCCE exercise (http://www.computationalscience.org/ccce). It uses the WebMO interface for drawing structures and visualizing results. WebMO is a free web-based interface to computational chemistry packages (www.webmo.net).
In this exercise, students perform infrared, thermochemistry, UV-Vis, and NMR calculations. They compare the results from different methods and basis sets to experimental values.
The exercise provides detailed instructions, but does assume that students are familiar with WebMO and can build molecules and set up calculations.
Students will be able to:
- Calculate an IR spectrum. Visualize the normal modes. Use appropriate scale factors to “correct” the calculated values.
- Calculate NMR spectra and average the chemical shift values for the static structures (in 1H NMR) to approximate the experimental spectrum.
- Calculate UV-Vis spectra.
Students need access to a computer, the internet, and WebMO (with Mopac and Gaussian).
I use this as an in-class exercise. Students bring their own laptops and access our institution's installation of WebMO through wifi.