The Chemical EducatorISSN: 14304171 (electronic version) Abstract Volume 16
(2011) pp 12 Hückel Theory Applied to Classical, Unbranched, Acyclic Polyenes: Some New AspectsRichard Francis Langler Department of Chemistry, Mount Allison University,
Sackville, New Brunswick, E4L 1G8, Canada, rlangler@mta.ca 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 freeelectron modelderived 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. (Email: rlangler@mta.ca) Article in PDF format (99 KB) HTML format
