AM1 treatment of substitutionally Al and P doped cyclacenes

Date

2003-09-30

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, AM1 (RHF) type semiempirical calculations have been carried out and the systems are analyzed from various energetic points of view.

Subject Keywords

Physical and Theoretical Chemistry, Biochemistry, Condensed Matter Physics

URI

https://hdl.handle.net/11511/57061

Journal

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

DOI

https://doi.org/10.1016/s0166-1280(03)00471-8

Collections

Department of Physics, Article

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AMI treatment of substitutionally Al and P doped cyclacenes Turker, L; Erkoç, Şakir (Elsevier BV, 2003-10-03) 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) t...
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...
AM1 treatment of endohedrally hydrogen doped fullerene, nH(2)@C-60 Turker, L; Erkoç, Şakir (Elsevier BV, 2003-10-24) Endohedrally hydrogen doped C-60 systems, nH(2)@C-60 (n : 9,12,15,19,21,24) have been theoretically investigated at the level of AMI (RHF) type quantum chemical treatment. It has been found that n : 24 is the maximum number of hydrogen molecules which should result a stable composite system. The calculations indicate that all these structures are stable but highly endothermic. Also some geometrical and physicochemical properties of these structures are reported.
AM1 treatment of some (nH(2)+mC)@C-60 systems Türker, Burhan Lemi (Elsevier BV, 2004-07-05) Some (nH(2) + MC)@C-60 systems (2H(2) + 4C)@C-60, (3H(2) + 4C)@C-60 and (H-2 + 5C)@C-60, are considered for AM1 (RHF) type semiempirical quantum chemical treatment. They were found to be stable and endothermic. In the case of (2H(2) + 4C)@C-60 and (H-2 + 5C)@C-60 systems, one of the hydrogen molecules possess elongated sigma-bonding indicative of some sort of homolytic dissociation.
AM1 treatment of azacyclophanes Türker, Burhan Lemi (Elsevier BV, 2002-05-17) AM1 type semiempirical quantum chemical calculations on various mono and diazacyclophanes having 23 and 4 phane-bridges were carried out. The results were related to the Hamiltonicity or non-Hamiltonocity of the corresponding molecular graphs.

Citation Formats

L. Turker and Ş. Erkoç, “AM1 treatment of substitutionally Al and P doped cyclacenes,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 143–147, 2003, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/57061.