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|Title:||Total π-electron and HOMO energy|
|Journal:||Chemical Physics Letters|
|Abstract:||© 2016 Elsevier B.V. All rights reserved. A relation is obtained between the total π-electron energy Eπ and the HOMO energy EHOMO, valid within the HMO approximation. This seems to be the very first relation between Eπ and EHOMO ever established. It enables a much more accurate assessment of Eπ of alternant conjugated hydrocarbons than that based on McClelland's formula and on other (n, m)-type approximate expressions.|
|Appears in Collections:||Faculty of Science, Kragujevac|
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