Substitutionally B, N and P doped C-80 - an AM1 study

Date

2003-10-24

Author

Türker, Burhan Lemi

Metadata

Show full item record

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

Item Usage Stats

36
views

0
downloads

Substitutionally B, N and P doped C-80, namely BC79, NC79 and PC79 were subjected to AM I (unrestricted Hartree-Fock) type semiempirical quantum chemical treatment. The stabilities of the structures, the molecular orbital energies and some physicochemical properties were considered.

Subject Keywords

Physical and Theoretical Chemistry, Biochemistry, Condensed Matter Physics

URI

https://hdl.handle.net/11511/62284

Journal

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

DOI

https://doi.org/10.1016/s0166-1280(03)00543-8

Collections

Department of Chemistry, Article

Suggestions

OpenMETU
Core

Endohedrally Be, C, Si and Ge doped C-80 - AM1 treatment Türker, Burhan Lemi (Elsevier BV, 2003-05-30) M@C-80 type C-80 structure endohedrally doped with Be, C, Si and Ge atoms were subjected to AMI (RHF) type quantum chemical studies. All the structures are expected to be stable but highly endothermic. However, Ge atom seems to be quite a potent dopant to stabilize C-80 cage. Some calculated properties of the structures are presented as well.
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.
Quantum chemical studies on EGDN and its monovalent ions Türker, Burhan Lemi (Elsevier BV, 2005-03-17) An explosive material, ethylene glycol dinitrate (EGDN) and its mono ionic forms have been subjected to semiempirical AM1 (UHF) and ab initio 6-31G (UHF) type quantum chemical analyses. The AM1 treatment reveals that the neutral and anionic forms are exothermic whereas the cation is endothermic. All of the systems are found to be stable (by AM1 and 6-31G methods) but the calculations indicate that plus and minus charge developments in AM1 treatment and minus charge development in 6-31G treatment cause drast...
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

B. L. Türker, “Substitutionally B, N and P doped C-80 - an AM1 study,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 63–67, 2003, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62284.