AMI treatment of substitutionally Al and P doped cyclacenes

Turker L., Erkoc S.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.637, pp.189-193, 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, Austin model 1 (restricted Hartree-Fock) type semiempirical calculations have been carried out and the systems are analysed from various energetic points of view. (C) 2003 Elsevier B.V. All rights reserved.