Roya Ahmadi

Roya Ahmadi
Islamic Azad University, Shahre Rey branch · Chemistry Department

Associate proffesor of inorganic chemistry

About

36
Publications
2,731
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148
Citations
Citations since 2016
21 Research Items
125 Citations
2016201720182019202020212022010203040
2016201720182019202020212022010203040
2016201720182019202020212022010203040
2016201720182019202020212022010203040

Publications

Publications (36)
Article
Full-text available
In this research, the performance of single-walled carbon nanotube (SWCN) as a sensor and nanocarrier for procarbazine (PC) was investigated by infra-red (IR), natural bond orbital (NBO), frontier molecular orbital (FMO) computations. All of the computations were done using the density functional theory method in the B3LYP/6-31G (d) level of theory...
Article
Full-text available
در این پژوهش، برهمکنش نانولوله کربنی تکدیواره با تتریل با استفاده از روش نظریه تابعی چگالی مورد بررسی قرار گرفت. در این راستا، ابتدا ساختار ترکیبات مورد بررسی، مورد بهینه سازی هندسی قرار گرفتند. سپس، محاسبات ،IRاوربیتالهای پیوندی طبیعی ( )NBOو اوربیتال های مولکولی ( )FMOبر آنها انجام شد. نتایج به دست آمده از جمله پارامترهای ترمودینامیکی محاسبه شده...
Article
Full-text available
In this research, the performance of the carbon nanocone as an adsorbent and a sensing material for the removal and detection of trinitrotoluene (TNT) was investigated using the density functional theory. The atomic structures of TNT and its complexes with carbon nanocone were optimized geometrically. Infra-red (IR) and frontier molecular orbital c...
Article
Full-text available
Determination of proline is of great importance and investigating the interaction of this amino acid with nanostructures play a key role in the construction of novel appropriate sensors for proline measurement. In this regard, proline adsorption on the surface of fullerene and carbon nanocone was studied by density functional theory. For this purpo...
Article
Full-text available
In this study, the adsorption of tetryl on the surface of boron nitride cage was evaluated by density functional theory. For this purpose, the structures of tetryl, B12N12, and the tetryl-B12N12 complexes were geometrically optimized. Then, IR and frontier molecular orbital calculations were performed on them. The calculated adsorption energies, Gi...
Article
Full-text available
This paper investigated boron nitride nanocage performance as an adsorbent and sensing material for removal and detection of trinitroanisole by density functional theory. The calculated adsorption energies, Gibbs free energy changes (ΔG ad), adsorption enthalpy changes (ΔH ad), and thermodynamic equilibrium constants (K th) revealed the adsorption...
Article
Full-text available
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 Co 2+ ions by exploiting 6-chloro-11-azabenzo[a]phenothiazin-5-one as a neutral ion carrier, for the first time. The foremost function was...
Article
Full-text available
در این مطالعه برهمکنش ماده انفجاری تتریل با فولرن 24کربنه خالص و همچنین فولرن تلقیح شده با سیلیسیم و ژرمانیوم به صورت محاسباتی مورد بررسی قرار گرفت. برای این منظور، ابتدا ساختار فولرن های معمولی و تلقیح شده، تتریل و مشتقات به دست آمده از برهمکنش میان ماده انفجاری و نانو ساختار در دو پیکربندی متفاوت، مورد بهینه سازی هندسی قرار گرفت. سپس محاسبات IRو...
Article
Full-text available
In this research, the adsorption of levodopa on the surface of graphene and carbon Nanocone was evaluated by density functional theory. for this purpose, the structures of levodopa, graphene, carbon Nano cone and their complexes were optimized geometrically. The negative values of adsorption energy, adsorption enthalpy changes, Gibbs free energy ch...
Article
Full-text available
In this study, the impact of doping graphene with silicon and germanium on the adsorption of Ag+ was evaluated by density functional theory. At the outset, the structures of silver, adsorbents and their derived products at ten different configurations were optimized geometrically. Then, IR and frontier molecular orbital calculations were implemente...
Article
Full-text available
In this study, the performance of fullerene (C20) and boron nitride cage (B12N12) as a sensing material for the 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 the nanostructures were geometrically optimiz...
Preprint
Manganese plays a key role in the health of human beings, therefore, its determination is very important in medical fields. In this regard, for the first time, a novel coated graphite electrode was constructed for determination of manganese(II) by using zolpidem as an ionophore. The best performance was obtained for the membrane composition of PVC...
Article
Full-text available
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. After...
Article
Manganese plays a key role in the health of human beings, therefore, its determination is very important in medical fields. In this regard, for the first time, a novel coated graphite electrode was constructed for determination of manganese(II) by using zolpidem as an ionophore. The best performance was obtained for the membrane composition of PVC...
Article
Manganese plays a key role in the health of human beings, therefore, its determination is very important in medical fields. In this regard, for the first time, a novel coated graphite electrode was constructed for determination of manganese(II) by using zolpidem as an ionophore. The best performance was obtained for the membrane composition of PVC...
Article
Full-text available
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...
Article
Full-text available
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 ent...
Article
Full-text available
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...
Article
Full-text available
The substitution reaction of pure, silicon doped and germanium doped fullerenes with tetryl were evaluated computationally at two configurations, in this study. For this purpose, all of the studied structures were optimized geometrically, then IR and NBO calculations were performed on them in the temperature range of 298.15-398.15 K at 10˚intervals...
Article
In the title compound, [CdI2(C12H12N2)(C2H6OS)], the CdII cation is coordinated by two N atoms from a dimethylbipyridine ligand, one O atom from a dimethyl sulfoxide molecule and two I− anions in a distorted trigonal–bipyramidal geometry. Intramolecular C—H...O hydrogen bonding and intermolecular π–π stacking between parallel pyridine rings [centro...
Article
In the title coordination polymer, [CdI2(C12H12N2)]n, the Cd2+ ion lies on a twofold rotation axis: it is six-coordinated in a distorted cis-CdN2I4 octahedral geometry by two N atoms from a chelating 5,5′-dimethyl-2,2′-bipyridine ligands and four bridging iodide anions. The bridging function of the iodide ions leads to a chain structure propagating...
Article
In the title compound, [ZnBr2(C11H10N2)], the ZnII atom is four-coordinated in a distorted tetrahedral configuration by two N atoms from a 6-methyl-2,2′-bipyridine ligand and two terminal Br atoms. Weak intermolecular C—H...Br hydrogen bonds and π–π stacking interactions between the pyridine rings [centroid–centroid distances = 3.763 (5) and 3.835 ...
Article
In the molecule of the title compound, [HgBr2(C14H12N2)], the HgII atom is four-coordinated in a distorted tetrahedral configuration by two N atoms from a 2,9-dimethyl-1,10-phenanthroline ligand and by two Br atoms. In the crystal structure, weak intermolecular C—H...Br hydrogen bonds link the molecules into chains along the b axis. There are π–π c...
Article
The asymmetric unit of the title compound, [HgCl2(C26H20N2)]·0.5CH3CN, contains two crystallographically independent [HgCl2(C26H20N2)] molecules and one acetonitrile solvent molecule. The HgII atoms are four-coordinated in distorted tetrahedral configurations by two N atoms from 2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline ligands and two Cl atoms...
Article
In the tetranuclear centrosymmetric title compound, [Pb4(NO3)8(C11H10N2)4], irregular PbN2O5 and PbN2O4 coordination polyhedra occur. The heptacoordinated lead(II) ion is bonded to two bidentate and one monodentate nitrate ion and one bidentate 6-methyl-2,2′-bipyridine (mbpy) ligand. The six-coordinate lead(II) ion is bonded to one bidentate and tw...
Article
Full-text available
The complete molecule of the title compound, [ZnI2(C12H12N2)], is generated by crystallograpic twofold symmetry, with the ZnII atom lying on the rotation axis. The ZnII atom is coordinated by the N,N-bidentate 6,6′-dimethyl-2,2′-bipyridine ligand and two iodide ions, resulting in a distorted ZnN2I2 tetrahedral geometry for the metal. In the crystal...
Article
Full-text available
The asymmetric unit of the title compound, [ZnCl2(C12H12N2)], contains two independent molecules. The ZnII atoms are four-coordinated in distorted tetrahedral configurations by two N atoms from 5,5′-dimethyl-2,2′-bipyridine and two terminal Cl atoms. In the crystal structure, intermolecular C—H...Cl hydrogen bonds link the molecules. There are C—H....
Article
The asymmetric unit of the title compound, [CdCl2(C12H12N2)]n, contains one half-molecule; a twofold rotation axis passes through the Cd atom. The CdII atom is six-coordinated in a distorted octahedral configuration by two N atoms from 2,2′-bipyridine-5,5′-dimethyl and four bridging Cl atoms. The bridging function of the chloro atoms leads to a one...
Article
In the molecule of the title compound, [ZnCl2(C11H10N2)], the ZnII atom is four-coordinated in a distorted tetrahedral configuration by two N atoms from the 6-methyl-2,2′-bipyridine ligand and by two Cl atoms. There are π–π contacts between the pyridine ring and the five-membered ring, and also between the pyridine rings, [centroid–centroid distanc...
Article
In the molecule of the title compound, [InCl3(C12H12N2)(C2H6OS)], the InIII atom is six-coordinated in a distorted octahedral configuration by two N atoms from the chelating 4,4′-dimethyl-2,2′-bipyridine ligand, one O atom from dimethyl sulfoxide and three Cl atoms. In the crystal structure, intermolecular C—H...Cl hydrogen bonds link the molecules...
Article
In the molecule of the title compound, [InCl3(C12H12N2)(CH4O)], the InIII atom is six-coordinated in a distorted octahedral configuration by two N atoms from the chelating 5,5′-dimethyl-2,2′-bipyridine ligand, one O atom from a methanol molecule and three Cl atoms. In the crystal structure, intermolecular O—H...Cl hydrogen bonds link the molecules...
Article
In the molecule of the title compound, [HgCl2(C11H10N2)], the HgII atom is four-coordinated in a distorted tetrahedral configuration by two N atoms from a 6-methyl-2,2′-bipyridine ligand and two Cl atoms. There is a π–π contact between the pyridine rings [centroid–centroid distance = 3.9758 (5) Å].
Article
In the molecule of the title compound, [HgBr2(C10H9N3)], the HgII atom is four-coordinated in a distorted tetrahedral configuration by two N atoms from the chelating di-2-pyridylamine ligand and by two Br atoms. In the crystal structure, intermolecular N—H...Br hydrogen bonds link the molecules into centrosymmetric dimers. There are π–π contacts be...

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Projects (3)
Project
The goal of this project is to develop novel, selective and economical sensors for determination of various important analytes.