Graphical Representation of Hückel Molecular Orbitals

Autor/in	Chen, Zhenhua
Titel	Graphical Representation of Hückel Molecular Orbitals
Quelle	In: Journal of Chemical Education, 97 (2020) 2, S.448-456 (9 Seiten)Infoseite zur Zeitschrift PDF als Volltext Verfügbarkeit
Zusatzinformation	ORCID (Chen, Zhenhua)
Sprache	englisch
Dokumenttyp	gedruckt; online; Zeitschriftenaufsatz
ISSN	0021-9584
Schlagwörter	Chemistry; Molecular Structure; Energy; Mathematics; Computation; Advanced Courses; Mnemonics + Suchen Sie Ihr Suchwort? Chemie; Energie; Mathematik; Fortgeschrittenenunterricht; Mnemotechnik
Abstract	In this paper, we develop a general but very simple mathematical foundation for the predefined coefficient graphical method of Hückel molecular orbital theory (HMO). We first present the general solution for the recurrence relation of the coefficients of Hückel molecular orbitals (MOs). Subsequently, for all the three unbranched hydrocarbons, i.e., open-chain, cyclic Hückel and Möbius polyenes, different boundary conditions are explored for obtaining the MOs and their energy levels. The analytic continuation of the recurrence relation, in which one extends the domain from integral to real, allows us to analyze the symmetric properties of Hückel MOs in an elegant fashion without even knowing the actual expressions. In fact, we can use the symmetric properties to derive the Hückel MOs of the unbranched hydrocarbons and some branched hydrocarbons such as naphthalene. Consequently, this work also provides a pedagogical alternative to present the HMO model for students in an advanced physical chemistry course. Finally, the graphical approach could be a good mnemonic device for students' comprehension of the HMO theory. (As Provided).
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Erfasst von	ERIC (Education Resources Information Center), Washington, DC
Update	2022/1/01