Visualizing 3-dimensional molecules is a skill that must be developed by students who pursue careers in chemistry, and that can frequently be challenging for undergraduate students. Atomistic level computational packages can be very helpful, providing the possibility of viewing a molecule from different points in space, representing atoms and bonds in several ways, and calculating potential energy surfaces that will determine the stability and reaction pathways for the molecules. Beyond the basic visualization, calculations performed computationally can enhance the understanding of experimental results for interactions of molecules with electromagnetic radiation, providing a vivid model for <i>uv-vis</i>, IR, NMR, and Raman spectra. The synergy of experiment and calculation can lead to a deeper understanding of the phenomena addressed. Here we will review the use of Spartan in the first semester undergraduate chemistry laboratory to visualize molecules, and some more advanced work using appropriate levels of theory to calculate several spectra, as well as thermodynamic properties, in student-developed and led laboratories in the second semester chemistry laboratory. The challenges faced by the students and faculty will be reviewed, and some of the more successful projects, which have led to publications, will be discussed.<br/>

Atomistic level computational chemistry for visualization and calculation in the undergraduate chemistry laboratory<br />

249th National Meeting (2015)

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