Structural and electronic properties of AlP doped Huckel type cyclacene with four benzenoid rings

Erkoc S., Malcioglu O. B.

INTERNATIONAL JOURNAL OF MODERN PHYSICS C, vol.14, no.9, pp.1183-1189, 2003 (SCI-Expanded) identifier identifier


Cyclacene of the Huckel type having four benzenoid rings have been subjected to centric perturbations along both peripheral circuits such that Al and P atoms are alternatingly located. The present structure of perturbed cyclacene let two types of isomeric compounds to arise such that in one case the peri-positions and fusion-points occupied by Al and P atoms, respectively and in the other case reversal of occupation of locations occur. For these structures, AM1-RHF type semi-empirical calculations have been carried out and the systems are analyzed from various energetic points of view.