The Hückel total π-electron energy puzzle
Author(s) -
Miljenko Perić,
Iván Gutman,
J. Radić-Perić
Publication year - 2006
Publication title -
journal of the serbian chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.227
H-Index - 45
eISSN - 1820-7421
pISSN - 0352-5139
DOI - 10.2298/jsc0607771p
Subject(s) - electron , conjugated system , hückel method , quantum , physics , total energy , molecule , atomic physics , molecular orbital , statistical physics , quantum mechanics , nuclear magnetic resonance , psychology , displacement (psychology) , psychotherapist , polymer
In spite of being based on drastic simplifications, the Huckel molecular orbital (HMO) quantum-mechanical model provides a reasonably good description of the properties of -electrons in conjugated molecules. The HMO approach is found to be particularly successful in the case of the total -electron energy (E), by means of which it is possible to calculate enthalpies of formation and similar thermodynamic character- istics of conjugated compounds. In this paper it is shown that expressions equivalent to E can be deduced within much more accurate quantum mechanical considerations. This might explain why E agrees so well with experimental findings.
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