Prediction and Modeling of Molecular Structure:An Exercise in Levels of Modeling for Students in General Chemistry

TCE

The Chemical Educator

ISSN: 1430-4171 (electronic version)

Table of Contents

Abstract Volume 19 (2014) pp 314-318

Prediction and Modeling of Molecular Structure:An Exercise in Levels of Modeling for Students in General Chemistry

Michael W. Ducey*^,† and David R. Myers*^,‡

†Department of Chemistry, Missouri Western State University, 4525 Downs Drive, St. Joseph, MO 64507, ducey@missouriwestern.edu; ‡Division of Natural Science and Mathematics, Bard College at Simon’s Rock, 84 Alford Road, Great Barrington, MA 01230, myersd@simons-rock.edu
Received August 5, 2014. Accepted September 27, 2014.

Published: 20 October 2014

Abstract. Consistent with the increasing movement in chemical education towards the introduction of computational modeling into the introductory chemistry curriculum, a laboratory exercise employing computational chemistry is described; the goal is to illustrate, via modern theoretical constructs, the predictions made by VSEPR as well as the effects of lone-pair electrons on structure. In addition, the exercise provides an early introduction to the powerful theoretical methods available to practicing chemists everywhere and, we believe, removes some of the mystery surrounding the same.

Key Words: Computers in Chemistry; general chemistry

(*) Corresponding author. (E-mail: myersd@simons-rock.edu )

Article in PDF format (62 KB) HTML format

Supporting Materials:

Instructions for creating structures for submission to the calculation and viewing the results (GaussView/WebMO at MWSU, Avogadro [11] and MacMolPlt [12] at Bard College at Simon’s Rock) for both Windows and Macintosh, and Appendix 1. These materials are available (55 KB).