A theoretical study on the simplest fullerene, C-20 - an AM1 treatment

Date

2003-05-05

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

179
views

0
downloads

Within the constraints of AM1 (UHF) type semiempirical quantum chemical treatment, C-20 and its cationic and anionic forms were considered for their stabilities. The results revealed that C-20 has a greater tendency to act as electron acceptor than a donor. C-20(-) and C-20(-2) were found to be even more stable than C-20.

Subject Keywords

Physical and Theoretical Chemistry, Biochemistry, Condensed Matter Physics

URI

https://hdl.handle.net/11511/62301

Journal

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

DOI

https://doi.org/10.1016/s0166-1280(03)00015-0

Collections

Department of Chemistry, Article

Suggestions

OpenMETU
Core

A theoretical study on a fullerene derivative C54N4 and some of its protonated forms Türker, Burhan Lemi (Elsevier BV, 2004-07-05) Semiempirical quantum chemical calculations at the level of AMI (restricted Hartree-Fock) have been performed on a fullerene derivative, C54N4, theoretically obtained from C-60 and its mono and diprotonated forms. All these structures are stable, but endothermic in nature. Some calculated geometrical and physicochemical properties of these have also been reported.
A theoretical study on the reaction products of quinoline and dimethyl acetylenedicarboxylate Türker, Burhan Lemi; Yildirir, Y (Elsevier BV, 2004-05-14) In the literature various structures have been proposed for the products of quinoline and dimethyl acetylenedicarboxylate reaction. In the present study, within the framework of AM1 (RHF) formulism, some light was shed on the mechanism of formation of some of these products.
A theoretical study on certain iron-sulfur and iron-selenium clusters Turker, L; Erkoç, Şakir (Elsevier BV, 2003-04-04) [Fe4S4], [Fe4S3Se] and [Fe4Se4] type iron-sulfur and iron-sulfur-selenium and iron-selenium clusters, all having four cysteinyl moieties as ligands have been considered for ab initio quantum chemical analysis at the level of 6-31G (RHF). All the structures are found to be stable and the stability of Se containing structures increases as the number of Se atoms increases. The inter frontier molecular orbital energy gaps and the HOMO energies follow the same order.
The ortho- to meta- isomerization of dicarba-closo-dodecaborane Türker, Burhan Lemi (Elsevier BV, 2003-08-01) By means of AMI(RHF) type semiempirical quantum chemical calculations, the conversion of ortho- dicarba-closododecaborane to its meta- isomer is throughly investigated by considering two intermediate structures previously proposed.
PM3 study on a model for hydrogenases of dinuclear iron-only Türker, Burhan Lemi (Elsevier BV, 2003-11-17) Quantum chemical studies at the level of PM3 (UHF) were performed on neutral as well as + I charged forms of a model which was proposed already in the literature for the core structure of [Fe]-only hydrogenases. The energetics as well as vibrational spectra of the structures were obtained and discussed on theoretical grounds.

Citation Formats

B. L. Türker, “A theoretical study on the simplest fullerene, C-20 - an AM1 treatment,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 169–171, 2003, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62301.