Anatoly Dimoglo

Olive oil mill wastewater treatment by means of electro-coagulation

Abstract The removal of chemical oxygen demand (COD), color and suspended solid (SS) from olive oil mill wastewater (OMWW) was experimentally investigated by using electro-coagulation (EC). Aluminum and iron were used in the reactor simultaneously as materials for electrodes. The reactor voltage was 12 V, current density (CD) was changing between 10 and 40 mA cm −2 , pH was taken equal to 4, 6, 7, and 9 units, and duration varied in the limits of 2–30 min. Under the 30-min retention time, 52% COD was removed by the aluminum anode and 42% was removed by the iron anode. CD efficiency versus the percent of COD removal was examined at the 10-min retention time for pH 6.2±0.2. It appeared that with the CD increase, the percent of COD removal was increasing as well. The color removal yield was examined as the result of using different retention times, current densities, and iron and aluminum as materials for anodes. CD values in the range of 10–40 mA cm −2 were tested at the 10-min retention time each one; color removal was 90–97% by this. In this study the EC process was examined with the aim of determining the highest rate of SS removal from the OMWW as well.

Investigation of structure–activity relationship on 17-spirolactone derivatives: the electronic-topological approach

Sixty steroid homologues belonging to a series of 17-spirolactone derivatives such as aldosterone antagonists were investigated by electronic-topological method (ETM). Activity features Ph1-Ph3 that also are called pharmacophores were revealed. The pharmacophore Ph1 consists of two oxygen atoms and four carbon atoms. The mineralocorticoid activity appeared to be affected by the distance between the two oxygen atoms. Features AP1-AP3 that are characteristic of inactive compounds (or anti-pharmacophores) were also revealed. Comparative analysis of molecules that include either pharmacophores or anti-pharmacophores was carried out.

Structure-ambergris odour relationship investigation in a mixed series of decalin and non-decalin compounds: the electronic-topological approach

A series of 201 compounds with decalin- and non-decalin-type skeletons has been investigated by means of the electronic-topological method (ETM) regarding the possession of ambergris odour. A structural fragment of activity (FA2) has been identified, which is a refinement of an activity feature (FA1) obtained as a result of an earlier electronic-topological study of the structure–odour relationship in a series of decalin-type compounds. The FA2 fragment consists of an oxygen atom and five carbon atoms situated in both decalin and cyclohexane parts of the molecules and possesses well-defined three-dimensional (3D) topology and strictly defined electronic characteristics. The applicability of FA2 to compounds with mixed odours is discussed as well.

Theoretical Study and Comparasion of Bent's Rule with Hardness and Polarizibility for SF4, SF4O, PCl4F, PCl3F2, PCl2F3, PCl2F4 Molecules

Electronic parameters such as HOMO-LUMO energies, Mulliken charges, dipole moments for different isomers of SF4, SF4O, PCl4F, PCl3F2, PCl2F3, PCl2F4 molecules have been carried out at the MP2 level of theory using 6-31G(d), 6-311G(d,p) basis sets by applying Gaussian 03 Revision B-04. Maximum hardness and minimum polarizability have been calculated to see the consistency with the Bent rule. According to Maximum Hardness Principles (MHP) and Minimum Polarizability Principles (MPP) most stable structure can be predicted if they have different isomers. We have investigated how bond orbitals change for studied molecules by natural bond orbital (NBO) analysis, as well. There is agreement between our results and experimentaql results on the dipole moments and structures of the phosphorus chlorofluorides obtained by IR and Raman vibrational data, NMR measurements and 35Cl pure quadrupole resonance frequencies reported earlier by Holmes aand coworkers.

The Electron-Topological Method (ETM): Its Further Development and Use in the Problems of SAR Study

Among the distinguished features of the ETM there are the absence of the dependence on the compounds’ structural skeletons, the most detailed (atomic) level of the compound description, mathematical backgrounds underlying the compound description language, high predictive ability, etc. The ETM-system uses as its input data a series to be investigated that includes both active and inactive molecules and is supplied with the corresponding activity values for every molecule. The core algorithm takes as its input the results of conformational analysis and quantum-chemical computations applied to the series selected.