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The Chemical Educator

ISSN: 1430-4171 (electronic version)

Table of Contents

Abstract Volume 23 (2018) pp 50-49

Integrating Computational Chemistry in the General Chemistry Laboratory: Combining Laboratory Experiments with Computational Modeling

Andrew D. Geragotelis and Kimberly D. Edwards*

Department of Chemistry, University of California Irvine, 1102 Natural Sciences II, Irvine, California 92697, USA,
Received February 21, 2018. Accepted March 27, 2018.

Published: 13 April 2018

Abstract. Computational Chemistry and molecular modeling have become important tools in many areas of chemistry research. In order to introduce students to these tools and provide visual models of chemical processes, several computational studies are proposed for a general chemistry laboratory course. The computational studies are coupled with traditional wet laboratory experiments. Students perform the computational studies to visualize what is occurring at the molecular level and to make connections to the overall chemistry topics, including orbitals, bonding, acid dissociation, and simple chemical reactions. An evaluation on atomic and molecular orbitals was given to the students before and after performing one of these studies. The results show that students were better able to identify different molecular orbital properties and interpret the terminology after performing the computational study.

Key Words: Laboratories and Demonstrations; general chemistry; computational chemistry; molecular modeling; Molecular Orbital Theory

(*) Corresponding author. (E-mail:

Article in PDF format (391 KB) HTML format

Supporting Materials:

The supporting material includes: the pre- and post-study evaluation forms, data from the evaluations, plots of the H-X distance as a function of the number of water molecules for the computational study of acid strength, and computational study instructions with questions and answers. Further materials, including Spartan job files and tutorial videos, are available to instructors upon request. (7.3 MB)


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