A theoretical study on a fullerene derivative C54N4 and some of its protonated forms

Türker, Burhan Lemi
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 simplest fullerene, C-20 - an AM1 treatment
Türker, Burhan Lemi (Elsevier BV, 2003-05-05)
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.
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.
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.
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.
Theoretical investigation of melatonin and its hydroxy isomers
Erkoc, A; Erkoc, F; Keskin, N (Elsevier BV, 2002-07-05)
The structural and electronic properties of melatonin and its six hydroxy isomers have been investigated theoretically by performing semi-empirical and ab initio molecular orbital theory calculations. The geometry of the systems has been optimized considering the semi-empirical molecular orbital theory at the level of AM I, and the electronic properties of the systems have been calculated by ab initio RHF including full MP2 correlation correction in their ground state. Conclusions were drawn by comparing wi...
Citation Formats
B. L. Türker, “A theoretical study on a fullerene derivative C54N4 and some of its protonated forms,” JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp. 47–51, 2004, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62371.