Endohedrally Be, C, Si and Ge doped C-80 - AM1 treatment

Date

2003-05-30

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

129
views

0
downloads

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.

Subject Keywords

Physical and Theoretical Chemistry, Biochemistry, Condensed Matter Physics

URI

https://hdl.handle.net/11511/62274

Journal

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

DOI

https://doi.org/10.1016/s0166-1280(03)00084-8

Collections

Department of Chemistry, Article

Suggestions

OpenMETU
Core

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.
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.
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...
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.
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.

Citation Formats

B. L. Türker, “Endohedrally Be, C, Si and Ge doped C-80 - AM1 treatment,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 203–207, 2003, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62274.