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The Chemical Educator
ISSN: 1430-4171 (electronic version)
Abstract Volume 23
(2018) pp 39-41
Discovering Isomerism: A Guided-Inquiry Computational Exercise for Undergraduate Organic Chemistry
Arun K. Sharma*,
and Racquel C. DeCicco
Department of Chemistry and Physics, Wagner College, 1 Campus Road Staten Island, NY, 10301, arunkumar.sharma@wagner.edu
Received December 5, 2017. Accepted January 31, 2018.
Published: 5 March 2018
Abstract. This
paper provides a guided-inquiry exercise designed to help sophomore level
undergraduate students discover isomerism in the organic chemistry curriculum.
The activity teaches students to use Gaussian and GaussView software packages
to create molecules and setup calculations to explore chemical properties. The
students, unknown to them, create cis- and trans- isomers of simple molecules
and analyze their potential energies and nuclear repulsion energies. The class
uses this information to discover the stability of trans-isomers relative to
cis-isomers. This provides students with a clearer understanding of the impact
of nuclear repulsions on the final geometry of the molecule. Student assessment
of the activity has been highly positive and points to the need for regular
integration of such assignments into the Organic Chemistry curriculum.
Key Words: Computers in Chemistry; organic chemistry, isomerism; computational; guided-inquiry
(*) Corresponding author. (E-mail: arunkumar.sharma@wagner.edu)
Article in PDF format (148 KB) HTML format
Supporting Materials:
The activity handout file is available in the supporting material. (215 KB)
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