1,4-didecapentaene-substituted cyclacenes - AM1 treatment

Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.587, pp.19-23, 2002 (SCI-Expanded) identifier identifier


Austin model I type semi-empirical calculations are performed to calculate various energies and to get some molecular orbital properties of the 1,4-didecapentaene-substituted cyclacenes having 3-8 benzenoid rings. The systems considered should be stable, endothermic and possibly have some non-linear properties. (C) 2002 Elsevier Science B.V. All rights reserved.