The Use of MO Calculations to Teach Students Some Concepts of Aromatic Substitution Reactions

Petrus Zeegers
Chemistry Department, Flinders University, Adelaide, SA, 5001 Australia
J. Chem. Educ., 1997, 74 (3), p 299
DOI: 10.1021/ed074p299
Publication Date (Web): March 1, 1997
History, Education, and Documentation

Abstract

The theoretical basis of chemistry and the experimental laboratory aspects, unfortunately for many undergraduate students and for many frustrated chemistry educators, often remain two quite separate aspects of the study of chemistry. The experiments described here are an attempt to help students unify the theoretical and practical aspects of their studies in organic chemistry. Simple aromatic compounds (4-X-phenols) have been used to illustrate the relationship between theoretical molecular orbital calculations and an industrially useful multi step organic synthesis. The experiments provide a good introduction to the widely used methods of modern computational and theoretical chemistry, they exemplify a useful synthetic sequence employing relatively straight forward reactions with good yields and finally they act as a useful starting point for discussions of the factors which may contribute to the reactivity of a group of similar compounds.

Keywords (Audience):

Second-Year Undergraduate

Keywords (Domain):

Laboratory Instruction

Keywords (Pedagogy):

Hands-On Learning / Manipulatives

Keywords (Subject):

MO Theory
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  • Received: August 03, 2009

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