A computational chemistry exercise intended for second-semester general chemistry students has been developed and used in the laboratory curriculum at a regional university. Students used Avogadro to build, optimize, and measure bond lengths and angles in simple organic molecules, focusing on the functional groups. The exercise was used as an out-of-class exercise for students to review VSEPR theory while simultaneously introducing them to organic functional groups and computational chemistry fundamentals. A pre-test and post-test were used to evaluate the educational efficacy of the exercise, and a survey was conducted to determine if students found the exercise helpful. Data from the student responses were also collected and evaluated to determine if the Avogadro software’s default optimization parameters are adequate for this application.

Computational chemistry exercise using Avogadro for the freshman-level general chemistry curriculum

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

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