On the Hall rule in the theory of benzenoid hydrocarbons

✍ Scribed by Ivan Gutman

• Publisher: John Wiley and Sons
• Year: 1999
• Tongue: English
• Weight: 152 KB
• Volume: 74
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/(sici)1097-461x(1999)74:6<627::aid-qua3>3.0.co;2-c

✦ Synopsis

In 1973, Hall noticed that the total -electron energy E of isomeric Ž . benzenoid hydrocarbons is a linear function of the number of Kekule structures K . Śince then, this remarkable rule has been confirmed on a plethora of examples. Twenty Ž . years later, it was discovered that for large benzenoids with nine or more hexagons the E᎐K dependence is slightly curvilinear. We now elaborate a novel approach, describing and, to some extent, rationalizing these peculiar features of the E᎐K dependence.