Integrating Molecular Modeling with Semiempirical Quantum Mechanical Calculations into the Upper-Level Inorganic Chemistry Course

TCE

The Chemical Educator

ISSN: 1430-4171 (electronic version)

Table of Contents

Abstract Volume 3 Issue 6 (1998), S1430-4171(98)06259-7

Integrating Molecular Modeling with Semiempirical Quantum Mechanical Calculations into the Upper-Level Inorganic Chemistry Course

John M. Lyon

Natural and Applied Sciences, University of Wisconsin Green Bay, Green Bay, WI 54311

Published online: 1 December 1998

Abstract. The analysis of chemical bonding and reactivity from the perspective of molecular orbital theory is challenging for students at the undergraduate level. In an attempt to improve the instruction of this material in my upper-level inorganic chemistry course I developed a series of computational experiments using a molecular modeling program that can perform semiempirical quantum mechanical calculations. These exercises explore the chemistry of molecular systems through an analysis of the variation in the attractive and repulsive forces in the system as a function of structure or composition. The exercises challenge the analysis skills of the students by requiring them to consider how two or more factors contribute to the properties of the system. Examples of exercises that demonstrate different types of computational experiments are given. These sample exercises examine the structure of simple molecules, the reactivity of Lewis acids, and the bonding in transition metal complexes.

Key Words: In the Classroom; molecular modeling; molecular mechanics; semi-empirical; molecular shape; Lewis acids; Lewis bases

(*) Corresponding author. (E-mail: lyonj@uwgb.edu)

Article in PDF format (93 KB )

Supporting Materials:

Molecular orbital computational exercise II (18 KB) 10.1007/s00897980259b

Molecular orbital graphics (43 KB) 10.1007/s00897980259c