Hückel Theory Applied to Classical, Unbranched, Acyclic Polyenes: Some New Aspects

TCE

The Chemical Educator

ISSN: 1430-4171 (electronic version)

Table of Contents

Abstract Volume 16 (2011) pp 1-2

Hückel Theory Applied to Classical, Unbranched, Acyclic Polyenes: Some New Aspects

Richard Francis Langler

Department of Chemistry, Mount Allison University, Sackville, New Brunswick, E4L 1G8, Canada, rlangler@mta.ca
Received August 6, 2010. Accepted September 23, 2010.

Published: 16 January 2011

Abstract. Novel approaches to manual computations that provide access to Hückel descriptions for unbranched, acyclic polyenes are introduced and discussed. These approaches include an Aufbau procedure to obtain secular equations, a root miner function to accelerate the determination of secular equation roots, a free-electron model-derived method to establish all possible embeddings for a given unbranched polyene and a relationship between large polyene molecular orbital coefficients and the secular equations of smaller polyenes. This novel material facilitates the creation of Hückel theory courses which introduce some chemical graph theory and illustrate its power.

Key Words: In the Classroom; physical organic chemistry; hückel theory; chemical graph theory

(*) Corresponding author. (E-mail: rlangler@mta.ca)

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