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کاربرد نوع شرط:
- جایگاه : پژوهشی
- مجله: International Journal of Nano Dimension
- نوع مقاله: Journal Article
- کلمات کلیدی: Energetic materials,thermodynamic parameters,B12N12,Density functional theory (DFT),3-Picrylamino-1, 2, 4-triazole (PATO)
- چکیده:
- چکیده انگلیسی: 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). Thermodynamic parameters of these reactions including formation Enthalpy changes (ΔHf), Gibbs free energy alterations (ΔGf) and Heat capacity (Cv) were calculated in the temperature range of 300-400K. Variations of density and dipole moment values of PATO after interaction were studied. Also, the frontier orbital energies, HOMO-LUMO gap, chemical hardness (η), electrophilicity index (ω), charge transferred (∆Nmax) and chemical potential (μ) were computed.
- انتشار مقاله: 29-12-1396
- نویسندگان: Maryam Godarzi,Roya Ahmadi,Reza Ghiasi,Mohammad Yousefi
- مشاهده
- جایگاه : پژوهشی
- مجله: International Journal of Nano Dimension
- نوع مقاله: Journal Article
- کلمات کلیدی: Electrochemical sensor,Drug Delivery,Fullerene,Density functional theory (DFT),Adsorption energy
- چکیده:
- چکیده انگلیسی: 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 placed on the fullerene firstly. Then single molecules of drugs and their fullerene derivatives were optimized geometrically. Afterwards, adsorption energies and also some chemical properties such as HOMO and LOMO energy levels, energy gap, chemical hardness, electrophilicity, maximum transmitted electron and dipole moment in the reactions were determined for each drug and their fullerene derivatives. In the next step, the results were presented as tables and charts, and the effect of fullerene on the chemical traits of the drugs was evaluated. The obtained results indicate that fullerene has a strong interaction with methyldopa, Dextroamphetamine, Tyramine, Tolazoline, Enalapril and Metoprolol drugs. And this nanostructure can be an electroactive sensing material or a prominent carrier for these drugs. All of the calculations were implemented by Density functional theory (DFT) in the level of B3LYP/6-31G (d).
- انتشار مقاله: 21-11-1396
- نویسندگان: Roya Ahmadi,Mohammad Reza Jalali Sarvestani,Babak Sadeghi
- مشاهده
- جایگاه : پژوهشی
- مجله: International Journal of Nano Dimension
- نوع مقاله: Journal Article
- کلمات کلیدی: thermodynamic parameters,Fullerene,Enthalpy,Density functional theory (DFT),TATB
- چکیده:
- چکیده انگلیسی: 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 purpose, the materials on both sides of suggested synthesis reactions were geometrically optimized, and then, the calculations of the thermodynamic parameters were performed on all of them. The values of enthalpy, Gibbs free energy and Specific heat capacity for these reactions were obtained. Also important parameters such as energy levels, the amount of HOMO/LUMO values and related parameters including electrophilicity scale, chemical hardness, chemical potential, and the maximum amount of electronic charge transferred were derived. Finally, the effect of type and molecular weight of nano structure fullerene (C20, C24, C60) on explosion properties and other chemical properties of TATB were evaluated.
- انتشار مقاله: 13-12-1395
- نویسندگان: Roya Ahmadi,Roya Ahmadi,Roya Ahmadi
- مشاهده
- جایگاه : پژوهشی
- مجله: International Journal of New Chemistry
- نوع مقاله: Journal Article
- کلمات کلیدی: explosives,HMX,Boron nitride cage,Thermodynamic parameters and Density functional theory
- چکیده:
- چکیده انگلیسی: In this study the synthesis of the derivative of boron nitride nano- cages with energetic material (HMX) in different conditions of temperature, density functional theory methods were studied. For this purpose, the material on both sides were geometrically optimized reaction, then the calculation of the thermodynamic parameters was performed on all of them. The values of ΔH, ΔG, ΔS the reaction at different temperatures for different products together, these parameters in the raw material is obtained. And finally, the best temperature for the synthesis of derivatives of explosives, according to the results of thermodynamic parameters were evaluated.
- انتشار مقاله: 12-06-1397
- نویسندگان: Mehdi Ezzati,Roya Ahmadi,Tahereh Boroushaki,Elaheh Sadat MirKamali,Behnam Farhang
- مشاهده
- جایگاه : پژوهشی
- مجله: International Journal of New Chemistry
- نوع مقاله: Journal Article
- کلمات کلیدی: Density functional theory,Chromium,Ionophore,2,Complexation,3-dihydro-1H-phenothiazine-4(5aH)-one
- چکیده:
- چکیده انگلیسی: 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 obtained results substantiate that 2,3-dihydro-1H-phenothiazine-4(5aH)-one forms the strongest and the most stable complex with Cr3+ cation. In addition, this ligand demonstrates an eminent selectivity toward chromium (III) ions. In this regard, it can be used as an electroactive sensing material in developing a Cr3+ selective potentiometric electrode. All calculations were applied by Density functional theory in the level of B3LYP / 6-31G(d).
- انتشار مقاله: 28-12-1396
- نویسندگان: Mohammad Reza Jalali Sarvestani,Roya Ahmadi
- مشاهده
- جایگاه : پژوهشی
- مجله: International Journal of New Chemistry
- نوع مقاله: Journal Article
- کلمات کلیدی: Density functional theory,Copper,thermodynamic parameters,6,Complexation,15-diazabenzo[a][1,4]benzothiazino[3,2- c]phenothiazine
- چکیده:
- چکیده انگلیسی: 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 formation enthalpy and Gibbs free energy. The acquired results indicate that Cu2+ forms the most stable and strongest complex with 6,15-diazabenzo[a][1,4]benzothiazino[3,2- c]phenothiazine. Hence, this substance can be utilized as an outstanding ionophore or a potential ligand in the determination of copper by ion selective electrodes and different extraction methods respectively. All calculations were applied by Density functional theory in the level of B3LYP / 6-31G(d).
- انتشار مقاله: 29-09-1396
- نویسندگان: Mohammad Reza Jalali Sarvestani,Roya Ahmadi
- مشاهده
- جایگاه : پژوهشی
- مجله: International Journal of New Chemistry
- نوع مقاله: Journal Article
- کلمات کلیدی: 5-Fluorouracil,DFT,Nano Carrier,BP Nano cone,CSi Nano cone,Solvent
- چکیده:
- چکیده انگلیسی: In this work, the electronic properties of BP and CSi Nano cones have been investigated by self-consistent reaction field (SCRF) method in water solvent at B3PW91/6-31G (d,p) level of DFT theory for study of for interactions of 5-Fluorouracil Anticancer Drug with theses Nano cones. The percent of change of energy gap (%ΔEg) shows that the complex formation of 5-Fluorouracil with BP nano cone is more suitable
- انتشار مقاله: 10-07-1396
- نویسندگان: Tahereh Sadat Nasiri Moghaddam,Farrokh Roya Nikmaram,Roya Ahmadi
- مشاهده
- جایگاه : پژوهشی
- مجله: International Journal of New Chemistry
- نوع مقاله: Journal Article
- کلمات کلیدی: Prolin,Graphene,Silicon,adsorption enthalpy
- چکیده:
- چکیده انگلیسی: The project is comparing three types of calculation derived graphene. To evaluate the effect of silicon element to Thermochemistry parameters of absorption of prolin in these derivatives. These derivatives of graphene carbon prolin connection made, the difference is only the position of prolin (named GPC1 , GPC2 , GPC3). But in other Derivations first put silicon instead of carbon position, then is added to the silicon(named GPSi1 , GPSi2 , GPSi3).
- انتشار مقاله: 30-06-1394
- نویسندگان: Mohamad Kiya Karimi Raja,Roya Ahmadi
- مشاهده
- جایگاه : پژوهشی
- مجله: International Journal of New Chemistry
- نوع مقاله: Journal Article
- کلمات کلیدی: NMR,NBO,Fullerene,Atenolol
- چکیده:
- چکیده انگلیسی: In this study, the drug atenolol on C60 fullerene were the drug and its derivatives were optimized fullerene. NBO and NMR for complex computations required in the HF/6-31G (d) and B3LYP/6-31G (d) quantum chemistry method was used. Mechanical quantum calculations in theory level of B3LYP/6-31G were performed on structure of atenolol and nano fullerene atenolol with different positions of linking. The properties such as energetic levels and stability, HOMO and LUMO levels, chemical hardness, chemical potential and electrophilicity values were studied.
- انتشار مقاله: 29-06-1394
- نویسندگان: Nastaran Maddah Zadeh Darini,Roya Ahmadi
- مشاهده
- جایگاه : پژوهشی
- مجله: International Journal of New Chemistry
- نوع مقاله: Journal Article
- کلمات کلیدی: Visible light,Self-cleaning,Codoped TiO2,Photocatalytic application
- چکیده:
- چکیده انگلیسی: A novel Zr,Ce-TiO2/SiO2 nanocomposite thin film was successfully prepared with various amounts of Zr4+ and Ce4+ as codopant ions for self-cleaning applications. A thin film was coated on a tile substrate by dip-coating and porous Zr,Ce-TiO2/SiO2 was obtained after heat treatment for 2 hours at 500 °C. The SEM images and XRD pattern showed that the optimum amount of doping ions in relation to Ti3+ is 0.1%. In this circumstance, the most monotony of film was seen and the main formed phase was anatase. The sample structures were characterized by infrared spectroscopy. The nanocomposite films were found to be active for photocatalytic decomposition of methyl orange as an organic pollutant.
- انتشار مقاله: 28-01-1394
- نویسندگان: Susan Samadi,Roya Ahmadi,Mehdi Kohi
- مشاهده