Cyclacenes having mono boron or nitrogen atom in the backbone - a theoretical study

Date

2004-04-09

Author

Türker, Burhan Lemi
Gumus, S

Metadata

Show full item record

This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Item Usage Stats

216
views

0
downloads

Semi-empirical molecular orbital treatment at the level of AMI unrestricted Hartree-Fock type calculations was performed on the Huckel type boron and nitrogen substituted cyclacenes. Substitution is done either in a peri position or a fusion points. Boron substitution is found to be destabilizing. whereas nitrogen substitution has stabilizing effect on parent cyclacenes.

Subject Keywords

Physical and Theoretical Chemistry, Biochemistry, Condensed Matter Physics

URI

https://hdl.handle.net/11511/62666

Journal

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

DOI

https://doi.org/10.1016/j.theochem.2003.11.040

Collections

Department of Chemistry, Article

Suggestions

OpenMETU
Core

Cycled-fused-borazines - MNDO and AMI treatments Türker, Burhan Lemi (Elsevier BV, 2003-11-17) The Huckel type cycled-fused-borazines which are analogous to cyclacenes are considered for the semiempirical molecular orbital treatment at the level of MNDO and AMI type calculations. The structures having 3-10 arenoid rings (R) are considered. It has been found that they should be thermally stable and exogenic. Moreover, these properties get more and more as R increases. The systems exhibit no cryptoannulenic effect on any of the properties presently studied, showing that the peripheral circuits, unlike ...
Peripherally B and N substituted cyclacenes Türker, Burhan Lemi; Gumus, S (Elsevier BV, 2004-10-25) AM1 (RHF) type semiempirical quantum chemical calculations have been applied to cyclacenes whose fusion points and peri positions of one of their peripheral circuits are substituted with nitrogen and boron, respectively. The structures have been found to be stable but endothermic (except for R = 8 and 9) in nature. The nitrogen and boron (the fusion points peri positions, respectively,) substitution have been found to have stabilizing effect on the parent unsubstituted cyclacenes. Some geometrical and physi...
Resveratrol and its analogues resveratrol-dihydroxyl isomers: semi-empirical SCF-MO calculations Erkoç, Şakir; Keskin, N; Erkoc, F (Elsevier BV, 2003-08-01) The structural and electronic properties of resveratrol and its three analogues resveratrol-dihydroxyl isomers have been investigated theoretically by performing semi-empirical self-consistent field molecular orbital theory calculations. The geometry of the systems have been optimized and the electronic properties have been calculated at the level of AMI method.
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.

Citation Formats

B. L. Türker and S. Gumus, “Cyclacenes having mono boron or nitrogen atom in the backbone - a theoretical study,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 185–189, 2004, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62666.