STRUCTURAL AND ELECTRONIC PROPERTIES OF AlP DOPED HÜCKEL TYPE CYCLACENE WITH FOUR BENZENOID RINGS

Şaki̇r Erkoç () and Osman Bariş Malcioğlu
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Şaki̇r Erkoç: Department of Physics, Middle East Technical University, 06531 Ankara, Turkey
Osman Bariş Malcioğlu: Department of Physics, Middle East Technical University, 06531 Ankara, Turkey

International Journal of Modern Physics C (IJMPC), 2003, vol. 14, issue 09, 1183-1189

Abstract: Cyclacene of the Hückel 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.

Keywords: Cyclacene; aluminum; phosphorous; semi-empirical calculation; AM1 method (search for similar items in EconPapers)
Date: 2003
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DOI: 10.1142/S0129183103005339

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