Total pi-electron energy of phenylenes: Bounds and approximate expressions

Authors
Gutman, I Tomovic, Z
Citation
I. Gutman et Z. Tomovic, Total pi-electron energy of phenylenes: Bounds and approximate expressions, MONATS CHEM, 132(9), 2001, pp. 1023-1029
Citations number
19
Categorie Soggetti
Chemistry
Journal title
MONATSHEFTE FUR CHEMIE
ISSN journal
00269247 → ACNP
Volume
132
Issue
9
Year of publication
2001
Pages
1023 - 1029
Database
ISI
SICI code
0026-9247(200109)132:9<1023:TPEOPB>2.0.ZU;2-W
Abstract
The structure dependence of the total pi -electron energy E (and therefore of the thermodynamic stability) of phenylenes is examined. Sharp and narrow upper and lower bounds for E are obtained. The gross part of E (above 99%) is determined by the size of the phenylene molecule, measured by the numbe r h of hexagons. An approximate mathematical form of the dependence of E on h is established.