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The Chemical Educator

ISSN: 1430-4171 (electronic version)

Table of Contents

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,
Received December 5, 2017. Accepted January 31, 2018.

Published: 5 March 2017

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:

Article in PDF format (148 KB) HTML format

Supporting Materials:

The activity handout file is available in the supporting material. (215 KB)

The Chemical Educator 1996-2017