A computational study on 2-(2-heptadecyl-4,5-dihydro-1H-imidazol-1-yl) ethan-1-ol (HDDH) was carried out to determine the adsorption/corrosion inhibitive potential at the temperatures of 60ºC and 80 ºC on iron surface using the Material Studio software. For this purpose, Molecular dynamic simulation and quantum chemical calculations were used to calculate different chemical parameters such as the energy of the highest occupied molecular orbital (EHOMO), energy of the lowest unoccupied molecular orbital (ELUMO), ionization potential (IE), electronegativity (χ), electron affinity (EA), global hardness (η), global softness (σ), number of electron transfer (ΔN), electrophilicity index (ω), dipole moment (m ), energy of deformation (Đ), van der Waal accessible surface (ʌ), others include interaction energy, binding energy, molecular energy and minimum distance between HDDH and iron surface, to predict the adsorption/corrosion inhibitive potential of HDDH. The results show that HDDH uses the ring part of the molecule to adsorb on the iron surface with the N=C-N region in the ring as its most active site. Both the Molecular Dynamic Simulation and Quantum Chemistry Calculations methods confirms HDDH to adsorb/inhibit better at 60ºC with a higher binding energy of 190 Kcal/mol and a lower energy gap of 4.086 eV just to mention a few. The molecule is physically adsorbed on the iron surface.
The model system simulating oxidation of sulfuric-alkaline drains is investigated. The mutual influence of processes of joint oxidation of sulfide-anion and cysteine, revealed strong alkaline environments both at the presence, and in the absence of the catalyst, causes occurrent synergism (non-additivity effects) in the system. The reasons of occurrence of non-additivity effects can be due to a consecutive course of sulfide-anion and cysteine oxidation in a mix and the modification of the catalyst which is shown to have a negative effect. The positive effect is caused by the influence of cystine (a product of cysteine oxidation) on the sodium sulfide oxidation.
Aims: The present study involved the synthesis of heterocycylic Schiff bases and their biological activity.
Study Design: Synthesizing some new 4,5-dihydro-1H-1,2,4-triazol-5-one derivatives and determining their chemical structure via IR and NMR spectroscopy. The synthesized compounds were analyzed for their in vitro potential antimicrobial and antioxidant activities.
Place and Duration of Study: Department of Chemistry, Kafkas University, Kars, Turkey. Between September 2010 to September 2012.
Methodology: Nine new 3-alkyl(aryl)-4-(2-benzoxy-3-ethoxy-benzylidenamino)-4,5-dihydro-1H-1,2,4-triazol-5-ones (3) were synthesized by the reactions of 3-alkyl(aryl)-4-amino-4,5-dihydro-1H-1,2,4-triazol-5-ones (1) with 2-benzoxy-3-ethoxy-benzaldehyde (2) which had also been synthesized by the reactions of 3-ethoxysalicylaldehyde with benzoyl chloride by using triethylamine.
Results: Schiff bases were synthesized and their structures were determined with spectral methods. Antimicrobial and antioxidant evaluation were carried out, presented and discussed.
Conclusion: Synthesis and structural determination of the new 3-alkyl(aryl)-4-(2-benzoxy-3-ethoxy-benzylidenamino)-4,5-dihydro-1H-1,2,4-triazol-5-ones (3) was successful. Considering both the antimicrobial and the antioxidant evaluation, compound 3c exhibited moderate effect.
3D-QSAR (CoMFA and CoMSIA) and Surflex-docking studies were employed on a series of triazole as CB1 cannabinoid receptor ligand as anti-obesity agents. The CoMFA and CoMSIA models using 20 compounds in the training set gave Q2 values of 0.9 and 0.93, and r2 values of 0.98 and 0.97, respectively. The adapted alignment method with the suitable parameters resulted in reliable models. The contour maps obtained from CoMFA and CoMSIA models were used to rationalize the key structural requirements responsible for the activity. Surflex-docking studies revealed that the R3 site, the amine on 1,2,4 triazol group, and the carbonyl were significant for binding to the receptor, some essential characteristics were also determined. Based on the results of 3D-QSAR and surflex-docking, a set of new compounds with high predicted activities were designed. The total scoring of inactive, active and proposed compounds were compared to each and other to determine the high energy affinity.
In liquid-liquid and solid-liquid systems, it is possible to promote chemical precipitation of certain species by controlling the physicochemical conditions of the liquid media. In the case of solid-liquid interactions the chemical precipitates can absorb on the surface of particles modifying their surface properties (i.e. during milling), whereas for liquid-liquid system precipitation contributes to the removal (cleaning) of contaminated water (wastewater).
In this work nickel sulfate hexahydrate (NiSO4 ∙ 6H2O) was dissolved in distilled water, to establish the physicochemical conditions (pH, electrochemical potential, ionic strength, activity coefficient) that enhance the chemical precipitation of nickel species.
The experimental results show that nickel precipitates as nickel hydroxide (Ni(OH)2) starting at pH 3, being more evident at pH 9. Nickel precipitates completely at pH 11. From these results, it is possible to propose a decontamination mechanism for wastewater containing nickel.