Enaminones are those structures made up three various functional groups including carbonyl, alkeneand amine groups which arelocated along with each other in a conjugate fashion. These compoundsare of much attention due to special characteristics and numerous applications. In the paper, sixvarious enaminone structures were theoretically optimized and after concluding, were compared withequivalent experimental results. These enaminone structures have been studied for substituent effecton hydrogen bond, method and basic set effects on the geometrical parameters, vibrationalfrequencies, stability, complex forming, NBO computation and etc. Drawing molecular structures andcomputer calculations were performed with Gauss view (5.0) and Gaussian (09) softwarerespectively. The utilized methods in the paper were the HF and DFT and of DFT methods of basicfunctions BLYP, B3LYP, B3P86, B3PW91, SVWN, BVWN and BPV86. Also Basis sets of 6-311G,6-311G*, 6-311G**, 6-311+G*, 6-311+G**, 6-311++G* 6-311++G**, LANL2DZ and SDD havebeen utilized which have been applied as proportional to molecular structure and desirable purpose.Generally the results of computer calculations and comparing them with experimental equivalentsindicate that theoretical procedures could well be helpful and effective in enaminone studies and offerreasonable and well results. پرونده مقاله

Abstract. In this study, the Box-Behnken design (BBD) was used in the response surface method (RSM) to investigate the modeling and optimization parameters in the synthesis of a 1,5-Benzodiazepine. This method was used to optimize the influencing factors in the synthesis process of this material, including the amount of nanocatalyst, temperature, and reaction time. The obtained mathematical model was analyzed by variance analysis. To determine the optimal conditions, graphs of graphic counters and response levels were used. The results showed that the amount of nanocatalyst has the greatest effect on the synthesis reaction of 1.5 Benzodiazepines. The maximum efficiency for the synthesis of the product was determined at a temperature of 283 K, the amount of CuFe2O4/Clinoptilolite = 6 grams per liter and time = 60 minutes. پرونده مقاله

In this paper, the precipitation method has been used to stabilize Fe2O3 particles on Bentonite zeolite (BEN). Fe2O3/BEN catalysts have been characterized by scanning electron microscopy (SEM), X-ray diffraction (XRD) and Brunauer-Emmett-Teller (BET) surface area analysis. Artificial neural network (ANN) was used for modelling the photocatalytic degradation of Sunset Yellow FCF (SYF) azo dye in aqueous solution under irradiation in the batch photoreactor. The parameters including pH, catalyst amount, dye concentration and H2O2 concentration were applied as input; the output of the network was degradation percentage. Modelling the results the photocatalytic degradation of dye using a feed forward back propagation three-layer network, topology (4:7:1) with four neurons in the input layer, seven neurons in the hidden layer and one neuron in the output layer were used. Comparison between data obtained from ANN and experimental data indicated that the proposed ANN model provides reasonable predictive performance. The optimum conditions were as follow: pH= 4, catalyst amount=60 mg/L, dye concentration =50 ppm and H2O2 concentration =32 ppm. The chemical oxygen demand (COD) analysis of the dye under optimum conditions showed 91% reduction in 80 min period. پرونده مقاله

In this study, the Box-Behnken design (BBD) was used in the response surface method (RSM) to investigate the modeling and optimization parameters in the synthesis of a 1,5-Benzodiazepine. This method was used to optimize the influencing factors in the synthesis process of this material, including the amount of nanocatalyst, temperature, and reaction time. The obtained mathematical model was analyzed by variance analysis. To determine the optimal conditions, graphs of graphic counters and response levels were used. The results showed that the amount of nanocatalyst has the greatest effect on the synthesis reaction of 1.5 Benzodiazepines. The maximum efficiency for the synthesis of the product was determined at a temperature of 283 K, the amount of CuFe2O4/Clinoptilolite = 6 g/lr and time = 60 minutes. پرونده مقاله