AM1 treatment of substitutionally Al and P doped cyclacenes

Turker L., Erkoc S.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.636, pp.143-147, 2003 (SCI-Expanded) identifier identifier


Cyclacenes of the Huckel type having 3-8 benzenoid rings have been subjected to centric perturbations along one of the peripheral circuits such that Al and P atoms are alternatingly located. The present structure of perturbed cyclacenes 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 semiempirical calculations have been carried out and the systems are analyzed from various energetic points of view. (C) 2003 Elsevier B.V. All rights reserved.