Mohammad Reza Jalali Sarvestani

[ 1 ] - Determination of Mn2+ in Pharmaceutical Supplements by a Novel Coated Graphite Electrode Based on Zolpidem as a Neutral Ion Carrier

Manganese plays a key role in the health of human beings therefore, its determination is very important in medical fields. In this regards, a novel coated graphite electrode was constructed for determination of manganese (II) by using zolpidem as an ionophore, for the first time. The best performance was obtained of the membrane composition of PVC (32%), Potassium tetrakis (4-chlorophenyl) bora...

[ 2 ] - Evaluating the Performance of 2,3-dihydro-1H-phenothiazine-4(5aH)-one as an Ionophore in Construction of a Cation Selective Electrode by Density Functional Theory

In this study, the complexation of 2,3-dihydro-1H-phenothiazine-4(5aH)-one with 14 various cations were investigated by density functional theory. At the outset, the structures of the ligand, different cations and their derived complexes were optimized geometrically. Then, IR calculations were performed on them in order to acquire the formation enthalpy and Gibbs free energy values. The obtaine...

[ 3 ] - Investigating the Complexation of a recently synthesized phenothiazine with Different Metals by Density Functional Theory

In this research, the complexation of a new recently synthesized phenothiazine with 10 different metals was evaluated by Density functional theory. At the first step, the structures of 6,15-diazabenzo[a][1,4]benzothiazino[3,2-c]phenothiazine, cations and their complexes with the mentioned material were optimized geometrically. Then, IR calculations were performed on them to obtain the values of...

[ 4 ] - Computational study of the fullerene effects on the properties of 16 different drugs: A review

In this study, the influence of fullerene junction on the chemical features of 16 different drugs including Captopril, Clonidine, Methyldopa, Naphazoline, Oxymetazoline, Tetrahydrozoline, Xylometazoline, Tolazoline, Clemastine, Procyclidine, Tyramine, Nicotine, Dextroamphetamine, Fluoxetine, Metoprolol and Enalapril was investigated computationally. For this purpose, the mentioned drugs were pl...

[ 5 ] - Investigating the Effect of Doping Graphene with Silicon in the Adsorption of Alanine by Density Functional Theory

In this investigation, the influence of doping graphene with silicon in the adsorption of alanine amino acid was inspected computationally. For this purpose, the structures of pure graphene, silicon doped graphene, alanine and 10 derived products of the alanine reaction with pure and silicon doped nano-adsorbents were optimized geometrically. Afterwards, the values of adsorption energy, formati...

[ 6 ] - Investigating the Effect of Fullerene (C20) Substitution on the Structural and Energetic Properties of Tetryl by Density Functional Theory

The substitution reaction of pure, silicon doped and germanium doped fullerenes and tetryl were evaluated computationally at two configurations, in this study. For this purpose, all of the studied structures were optimized geometrically and then IR and NBO calculations were performed on them in the temperature range of 300-400 K at 10˚ intervals. The obtained negative values of Gibbs free energ...

[ 7 ] - Adsorption of proline amino acid on the surface of fullerene (C20) and boron nitride cage (B12N12): A comprehensive DFT study

In this study, the performance of fullerene (C20) and boron nitride cage (B12N12) as a sensing material for detection of proline was evaluated by density functional theory. For this purpose, the structures of proline, C20, B12N12 and the derived products from the proline adsorption on the surface of nanostructures were optimized geometrically. Then, IR and Frontier molecular orbital calculation...

[ 8 ] - Computational study of the fullerene effects on the properties of 16 different drugs: A review

In this study, the influence of fullerene junction on the chemical features of 16 different drugs including Captopril, Clonidine, Methyldopa, Naphazoline, Oxymetazoline, Tetrahydrozoline, Xylometazoline, Tolazoline, Clemastine, Procyclidine, Tyramine, Nicotine, Dextroamphetamine, Fluoxetine, Metoprolol and Enalapril was investigated computationally. For this purpose, the mentioned drugs were pl...

[ 9 ] - Determination of Cobalt(II) by a New PVC Membrane Coated Graphite Electrode Based on 6-chloro-11- azabenzo[a]phenothiazin-5-one as a neutral ion carrier

Cobalt has great biological effects on human beings and also other living organisms, hence its determination is very important. In this regard, a novel coated graphite electrode was designed for determination of Co2+ ions by exploiting 6-chloro-11- azabenzo[a]phenothiazin-5-one as a neutral ion carrier, for the first time. The foremost function was witnessed from the membrane composition of PVC...

[ 10 ] - Quetiapine Adsorption on the Surface of Boron Nitride Nanocage (B12N12): A Computational Study

In this research, IR and frontier molecular orbital (FMO) computations were employed for investigating the performance of B12N12 as a novel recognition element for fabrication of quetiapine thermal and electrochemical sensors. All of the computations were done by density functional theory method in the B3LYP/6-31G(d) level of theory and in the aqueous ph...

[ 11 ] - Uultra-trace determination of cadmium (II) in aqueous environmental samples by a new ion selective electrode based on nefazodone and 1-butyl-3-methylimidazolium hexafluorophosphate ionic liquid

Background and Objective: Cadmium is a potential environmental contaminant that causes adverse effects on the environment and the health of living organisms. Therefore, designing a simple and economic technique for its determination is very important. In this respect, a potentiometric sensor based on nefazodone as the ionophore and [BMIM]PF6 as the ionic additive were developed for the determin...

[ 12 ] - Determination of trace amounts of Ag (I) in waste water samples by a novel potentiometric sensor based on perphenazine as an ionophore

Background and Objective: Silver is a toxic heavy metal that is used in various industries and has adverse effects on both human health and the environment. In this respect its determination with sensitive and economic analytical methods is of great importance. Materials and Methods: In this research, a novel ion selective electrode based on perphenazine as an ionophore was developed for deter...