Show/Hide Menu
Hide/Show Apps
Logout
Türkçe
Türkçe
Search
Search
Login
Login
OpenMETU
OpenMETU
About
About
Open Science Policy
Open Science Policy
Open Access Guideline
Open Access Guideline
Postgraduate Thesis Guideline
Postgraduate Thesis Guideline
Communities & Collections
Communities & Collections
Help
Help
Frequently Asked Questions
Frequently Asked Questions
Guides
Guides
Thesis submission
Thesis submission
MS without thesis term project submission
MS without thesis term project submission
Publication submission with DOI
Publication submission with DOI
Publication submission
Publication submission
Supporting Information
Supporting Information
General Information
General Information
Copyright, Embargo and License
Copyright, Embargo and License
Contact us
Contact us
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
199
views
0
downloads
Cite This
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
IEEE
ACM
APA
CHICAGO
MLA
BibTeX
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.