Hydrogen peroxide's familiarity and structural simplicity make it a perfect choice for introducing computational chemistry in the undergraduate curriculum, especially as a bridge between general chemistry and organic chemistry. For this special role, hydrogen peroxide comes equipped with a key feature: its dihedral angle, which, to the surprise of many young chemistry students, is neither 0° nor 180°. Students investigate the structure of hydrogen peroxide and discover that it is not planar, which leads to further calculations on vibrational analysis, transition state searches, and even intrinsic reaction coordinates. An interesting offshoot is an exploration of trioxidane, H2O3, and its chemistry. We'll examine a sequence of calculations that can be done using Gaussian via the WebMO interface that let students investigate the structure and chemistry of water, hydrogen peroxide, and trioxidane.

Using calculations on hydrogen peroxide to introduce computational chemistry

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.