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

2000-01-01
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.
ACH-MODELS IN CHEMISTRY

Suggestions

A THERMODYNAMIC STUDY OF THE SYSTEM MGCL2-NACL-CACL2
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 van der Waals density functional investigation of carboranethiol self-assembled monolayers on Au(111)
Yılmaz, Ayşen; Danışman, Mehmet Fatih (2016-05-14)
Isolated and full monolayer adsorption of various carboranethiol (C2B10H12S) isomers on the gold(111) surface has been investigated using both the standard and van der Waals density functional theory calculations. The effect of different molecular dipole moment orientations on the low energy adlayer geometries, the binding characteristics and the electronic properties of the self-assembled monolayers of these isomers has been studied. Specifically, the binding energy and work function changes associated wit...
A quantum chemical study of nitric oxide reduction by ammonia (SCR reaction) on V2O5 catalyst surface
Soyer, Sezen; Uzun, Alper; Senkan, Selim; Önal, Işık (2006-12-15)
The reaction mechanism for the selective catalytic reduction (SCR) of nitric oxide by ammonia on (010) V2O5 surface represented by a V2O9H8 cluster was simulated by means of density functional theory (DFT) calculations performed at B3LYP/6-31G** level. The computations indicated that SCR reaction consisted of three main parts. For the first part, ammonia activation on V2O5 was investigated. Ammonia was adsorbed on Bronsted acidic V-OH site as NH4+ species by a non-activated process with an exothermic relati...
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.