A theoretical study on coenzyme Q(10) and its reduced form. AM1 treatment

Türker, Burhan Lemi
Coenzyme Q(10) (CoQ(10)) and its reduced form, ubiquinol (CoQ(10)H(2)) were subjected to semiempirical quantum chemical treatment at the level of AM1-RHF type calculations. Both of the structures are stable having negative total and binding energies and exothermic heats of formation. The frontier molecular orbital characteristics, electrostatic contour diagrams and charge distributions of these structures were presented.


A density functional theory study of oxidation of benzene to phenol by N2O on Fe- and Co-ZSM-5 clusters
Fellah, Mehmet Ferdi; Önal, Işık (2009-06-01)
Density functional theory (DFT) calculations were carried out in the study of oxidation of benzene to phenol by N2O on relaxed [(SiH3)(4)AlO4M] (where M=Fe, Co) cluster models representing Fe- and Co-ZSM-5 surfaces. The catalytic cycle steps are completed for both Fe-ZSM-5 and Co-ZSM-5 clusters. The general trend of the results that were obtained in terms of activation barriers for the Fe-ZSM-5 cluster is in agreement with the experimental and theoretical literature. It was observed that the phenol formatio...
Karakaya, İshak (1986-10-01)
The reversible EMF for the formation of MgCl2 in fused salts containing NaCl and CaCl2 was studied with a view to furthering the understanding of electrolytes of use in industrial magnesium electrolysis. Measurements were carried out in a cell with pure chlorine gas and Mg-Bi alloy as active electrode materials. The data were used to infer the Gibbs energy of mixing, the enthalpy of mixing and the entropy of mixing. These properties were used with other data to construct the liquidus surface of the ternary ...
A comparative study of electrocoagulation and coagulation of aqueous suspensions of kaolinite powders
Kilic, Mehtap Guelsuen; Hoşten, Çetin (2010-04-15)
Removal of kaolinite particles from their synthetically prepared suspensions was studied by electrocoagulation and coagulation to investigate the effect of such operating parameters as initial pH, coagulant dosage, applied voltage, current density, and time. Coagulation was more effective in a wider pH range (pH 5-8) than electrocoagulation which yielded optimum effectiveness in a relatively narrower pH range around 9, where, in both methods, these pH values corresponded to near-zero zeta potentials of kaol...
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.
A Density Functional Theory Study of Direct Oxidation of Benzene to Phenol by N2O on a [FeO](1+)-ZSM-5 Cluster
Fellah, Mehmet Ferdi; Önal, Işık; van Santen, Rutger A. (2010-07-29)
Density functional theory calculations were carried out in a study of the oxidation of benzene to phenol by N2O on a model (FeO)(1+)-ZSM-5 cluster: the [(SiH3)(4)AlO4(FeO)] cluster. This cluster models the reactivity of Fe3+ oxidic clusters. Results are to be compared with an earlier study (J. Phys. Chem. C 2009, 113, 15307) on a model Fe2+-ZSM-5 cluster. The true activation energies for the elementary reaction step in which phenol is produced appear to be comparable. The major difference between the two sy...
Citation Formats
B. L. Türker, “A theoretical study on coenzyme Q(10) and its reduced form. AM1 treatment,” ACH-MODELS IN CHEMISTRY, pp. 701–710, 2000, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/62386.