AMI treatment of substitutionally Al and P doped cyclacenes

Date

2003-10-03

Author

Turker, L
Erkoç, Şakir

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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.

Subject Keywords

Physical and Theoretical Chemistry, Biochemistry, Condensed Matter Physics

URI

https://hdl.handle.net/11511/51852

Journal

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

DOI

https://doi.org/10.1016/s0166-1280(03)00536-0

Collections

Department of Physics, Article

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AM1 treatment of substitutionally Al and P doped cyclacenes Turker, L; Erkoç, Şakir (Elsevier BV, 2003-09-30) 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 ...
AMI treatment of some C56H8 type structures obtained from C-60 Türker, Burhan Lemi (Elsevier BV, 2004-05-14) Certain C56H8 type isomeric structures, theoretically obtained from C-60 Molecule initially, by deleting two C-C bonds (existing between two adjacent hexagonal units so that two apertures at different sites of C-60 structure arise) and then adding hydrogens to satisfy valencies of the carbons are considered for AM1 (RHF) type semiempirical calculations. The calculations reveal that the considered structures are stable but endothermic. The locations of the apertures highly affect the molecular properties of ...
PM3 treatment of some endohedrally Se and H-2 doped C-60 systems Türker, Burhan Lemi (Elsevier BV, 2005-03-17) Certain endohedrally Se and hydrogen doped C-60 systems, (Se + nH(2)) @ C-60 have been quantum chemically investigated by using PM3 method at the level of RHF approach. The composite structures are found to be stable but endothermic in nature. The Se@C-60 system is found to be unable to accommodate more than nine hydrogen molecules.
PM3 treatment of certain catenanes having cyclacenes and cyclotriacontene units Türker, Burhan Lemi (Elsevier BV, 2001-11-16) The results of PM3 (RHF) type semiempirical quantum chemical treatment of certain catenanes which consisted of all-trans cyclotriacontene shaft and the cyclacene shuttle, having R benzenoid rings (R = 6-9) were reported. The results have indicated that the cryptoannulenic effect which is the characteristic property of cyclacenes is almost lost when they are incorporated into the structures of catenanes considered. (C) 2001 Elsevier Science BN. All rights reserved.
AM1 treatment of phenylboronic acid esters of glycerol Türker, Burhan Lemi (Elsevier BV, 2004-05-14) Phenylboronic acid esters of glycerol, which involve 1,2- and 1,3-sites of glycerol for esterification followed by complex formation with the remaining -OH group of glycerol have been considered for AM1(RHF) type semiempirical quantum chemical calculations, in vacuum as well as in aqueous medium. All the species were found to be stable and exothermic. The stability order among the various species considered was established. 1,2-type ester in vacuum or aqueous medium was found to be more stable than the resp...

Citation Formats

L. Turker and Ş. Erkoç, “AMI treatment of substitutionally Al and P doped cyclacenes,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 189–193, 2003, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/51852.