Roya Ahmadi
Department of Chemistry, Yadegar-e-Imam Khomeini (RAH) Shahre-rey Branch, Islamic Azad University, Tehran, Iran
[ 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 ] - Adsorption of Bis(1,4-dinitro toprop-2-yl) Nitramine on Boron Nitride Nano-cages Surfaces: DFT Studies
In this study Bis(1,4-dinitro toprop-2-yl) Nitramine, BNA, was attached to boron nitride nano- cages (B12N12). , thermodynamic parameters of BNA with B12N12 have been computed using one of the methods of density functional theory (B3LYP) In the temperature variety 300 to 400 K each 10 degree one times, were calculated. So these materials were geometrically optimized. After that thermodynamic pa...
[ 3 ] - Determination of thermodynamic parameters of produced materials from (ATTZ) with boron nitride nano-cages in different conditions of temperature, with DFT method
6-Amino-1,2,4-triazolo[4,3-b][1,2,4,5]tetrazine (ATTz)is an explosive material, that has been synthesized from the reaction of 3,6-diaminotetrazine , with nitrous acid and then sodium azide. In the simplest terms, an explosive is defined as a substance, which on initiation by friction, impact, shock, spark, flame, heating, or any simple application of an energy pulse, undergoes a rapid chemical...
[ 4 ] - 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...
[ 5 ] - 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...
[ 6 ] - 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...
[ 7 ] - Calculation of Thermodynamic Parameters of [2.4.6] Three Nitro Toluene (TNT) with Nanostructures of Fullerene and Boron Nitride Nano-cages over Different Temperatures, Using Density Functional Theory
In this study explosive substance [2.4.6] three Nitro Toluene (TNT) was attached with nanostructures of fullerene (C24) and boron nitride nano-cages (B12N12). After that using B3LYP (Becke, three-parameter, Lee-Yang-Parr), a method from density functional theory (DFT), thermodynamic parameters of TNT with foregoing nanostructures, in different conditions of temperature, were computed. To this a...
[ 8 ] - 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...
[ 9 ] - Effect of B12N12 junction on the energetic and chemical features of PATO: A density functional theory investigation
In this study, the reaction of 3-Picrylamino-1, 2, 4-Triazole (PATO) with B12N12 was investigated by density functional theory in the B3LYP/6-31G(d) level of theory. There were two possible isomers for reaction of PATO with B12N12 via carbon and nitrogen atoms of triazole ring to the Born atom of B12N12 (I and II-isomers). Thermo...
[ 10 ] - 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...
[ 11 ] - Study of thermodynamic parameters of (TATB) and its fullerene derivatives with different number of Carbon (C20, C24, C60), in different conditions of temperature, using density functional theory
In this research 1, 3, 5-triamino-2, 4, 6-trinitrobenzene (TATB) were attached with different nano structures of fullerene with 20, 24 and 60 carbons producing nano structures with diverse molecular weights. Then by the use of density functional theory methods, thermodynamic parameters of TATB with foregoing nanostructures, in wide of temperature, between 300-400 ºK were computed. To this purpo...
[ 12 ] - The usage comparison of occupancy parameters, gap band energy, ΔNmax at Xylometazoline medicine ratio its medical conveyer nano
For analyzing of compositions molecular orbitals in this article in order to combination only- xylometazolin-C7 X2 (XY) and C60– xylometozolin-C65-X2 (FXY), first got energies of highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) by using NBO analyze in Gaussian 03 software. Then, occupancy parameter, g...
[ 13 ] - 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...
[ 14 ] - Ionic liquid-assisted synthesis, characterization and photocatalytic properties of SnO microflowers with nanosheet subunits
In this study, simple ionic liquid-assisted preparation of SnO microflowers with nanosheet subunitsunder reflux condition without calcination were described. Samples were synthesized using 1-pentyl-3-methylimidazolium bromide, [pmim]Br, as an ionic liquid in different molar ratio, sodium hydroxideand Tin(II) chloride. The results show that SnO with high purity and uniform size...