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کاربرد نوع شرط:
- جایگاه : پژوهشی
- مجله: Physical Chemistry Research
- نوع مقاله: Journal Article
- کلمات کلیدی: photocatalyst,Advanced oxidation,Carbazole,ZSM-12&35,Fuel oxygenates
- چکیده:
- چکیده انگلیسی: In this study, immobilized CuAlO2 onto the ZSM-12&35 composite was prepared and used as a photocatalyst to remove N-containing oil pollutants (Carbazole) through advanced oxidation. In this method, acetone is used as a reaction solvent that can be partially converted to fuel oxygenates compounds (Octane enhancers) through an aldol condensation reaction. Photocatalyst characterization was performed using X-Ray Diffraction (XRD), Fourier-Transform Infrared Spectroscopy (FTIR), Field Emission Scanning Electron Microscopy (FESEM), Energy-Dispersive X-ray Spectroscopy (EDS), Mapping, and BET/BJH (Brunauer-Emmett-Teller & Barrett-Joyner-Halenda) techniques. The effect of operating parameters (contaminant concentration, catalyst dosage, and pH of the solution) on the efficiency of carbazole removal (model oil) was investigated through the RSM methodology. The removal products are identified by Gas Chromatography (GC-MAS) technique. The results indicated complete elimination of carbazole under mild conditions as well as the in-situ formation of typical fuel oxygenates compounds through aldol condensation among solvent molecules. Accordingly, this new protocol can be utilized to refine fuel products accompanied by enhancing their octane numbers.
- انتشار مقاله: 21-01-1399
- نویسندگان: Masoomehalsadat Rahmati,Reza Fazaeli,Masood Giahi Saravani,Reza Ghiasi
- مشاهده
- جایگاه : پژوهشی
- مجله: Journal of Nanoanalysis
- نوع مقاله: Journal Article
- کلمات کلیدی: Solvent effect,C20 cage,C20…Si2H2 molecules,energy decomposition analysis (EDA),Kirkwood– Bauer–Magat equation (KBM)
- چکیده:
- چکیده انگلیسی: In this investigation, the interaction of C20 and Si2H2 molecules was explored in the M06-2X/6-311++G(d,p) level of theory in gas solution phases. The obtained interaction energy values with standard method were corrected by basis set superposition error (BSSE) during the geometry optimization for all molecules at the same level of theory. Also, the bonding interaction between the C20 and Si2H2 fragments was analyzed by means of the energy decomposition analysis (EDA). The results obtained from these calculations reveal interaction between C20 and Si2H2 increases in the presence of more polar solvents. There are good correlations between these parameters and dielectric constants of solvents. The wavenumbers of IR-active, symmetric and asymmetric stretching vibrations of Si-H groups and 29Si NMR chemical shift values in different solvents were correlated with the Kirkwood–Bauer–Magat equation (KBM).
- انتشار مقاله: 26-05-1398
- نویسندگان: Zahra Kazemi,Reza Ghiasi,Saeid Jamehbozorgi
- مشاهده
- 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 New Chemistry
- نوع مقاله: Journal Article
- کلمات کلیدی: NBO analysis,Frontier orbitals,hyperpolarizability,ferrocenecarboxaldehyde
- چکیده:
- چکیده انگلیسی: In this study, syntheses of [2-amino-3-(ethoxycarbonyl)-1,4-dihydro-1-phenyl-4-pyridinyl]ferrocene derivatives from reaction of ferrocenecarboxaldehyde, ethyl cyanoacetate, aniline, and acetylenic esters in the presence of piperidine were reported in good yields. The reaction proceeded smoothly and cleanly under mild reaction conditions and no side reactions were observed. The structures of the products were confirmed by IR, 1H NMR, 13C NMR, mass spectroscopy, and elemental analysis. Then, structure, electronic and spectroscopic properties of the synthesized molecules were computed at the CAM-B3LYP/jorge-DZP (H,C,N,O) and Def2-TZVPPD (Fe) level of theory. First hyperpolarizability value were calculated to describe the nonlinear optical (NLO) properties of these molecules. The HOMO-LUMO study to find the band gap of the prepared molecules was extended to calculate global hardness, chemical potential and global electrophilicity for the investigation of the chemical behavior of the compounds. The energies of iron d-orbitals and formal electron configurations of iron atom were calculated by natural bond orbital (NBO) analysis.
- انتشار مقاله: 22-10-1398
- نویسندگان: Nahid Shajari,Reza Ghiasi,Neda Aghaei,Mahsa Soltani,Ali Reza Kazemizadeh
- مشاهده
- جایگاه : پژوهشی
- مجله: International Journal of New Chemistry
- نوع مقاله: Journal Article
- کلمات کلیدی: DFT,complexes,Fe–N bond,Fe(CO)4–pyridine
- چکیده:
- چکیده انگلیسی: Abstract: Systematic studies on the substituent effect in para substituted Fe(CO)4–pyridine complexes have been studied on the basis of DFT quantum-chemical calculations. The following substituents were taken into consideration: NO2, CN, CHO, F, H, CH3, and OH. Additionally, the Fe–N and Fe–C bonds were characterized on the basis of Atoms in Molecules topological analysis of electron density. It has been found that the substituents in position 4 of the pyridine ring influence the Fe–N bond of Fe(CO)4–pyridine complex in a systematic manner, as a result of with, the pyridine moiety has a diversified ability of participating in the interaction with the Fe atom of Fe(CO)4 moiety. It has also been found, that the electron withdrawing substituents additionally stabilize the Fe–N bond, whereas the electron donating ones weaken it. The substituent effect mainly affects the component of the Fe–N bond.
- انتشار مقاله: 14-04-1393
- نویسندگان: Reza Ghiasi,M Daghighi Asl,S Azmayesh,P Makkipour
- مشاهده
- جایگاه : پژوهشی
- مجله: International Journal of New Chemistry
- نوع مقاله: Journal Article
- کلمات کلیدی: DFT calculations,Osmabenzene,substituent effect,(QTAIM),(NICS)
- چکیده:
- چکیده انگلیسی: The electronic structure and properties of the osmaabenzenes and para substituted osmabenzenes have been explored using the hybrid density functional mpw1pw91 theory. Systematic studies on the substituent effect in para substituted osmabenzenes complexes have been studied. The following substituents were taken into consideration: H, F, CH3,OH, NH2,CN, NO2, CHO, and COOH. Basic measures of aromatic character were derived from the structure and nucleus-independent chemical shift (NICS). The NICS calculations indicate a correlation between NICS(1.5) and the hardness in all species. Quantum theory of atoms in molecule analysis (QTAIM) indicates a correlation between r(Os-C) bonds and the electron density of bond critical point in all species
- انتشار مقاله: 11-02-1393
- نویسندگان: Reza Ghiasi,Roya Ahmadi
- مشاهده
- جایگاه : پژوهشی
- مجله: Asian Journal of Green Chemistry
- نوع مقاله: Journal Article
- کلمات کلیدی: Adsorption,Density functional theory,explosives,PATO,Fullerene (C60)
- چکیده:
- چکیده انگلیسی: In this study, the adsorption of 3-picrylamino-1,2,4-triazole (PATO) On the surface of fullerene (C60) was evaluated by density functional theory using, Becke, three-parameter and Lee-Yang-Parr (B3LYP). PATO as a green fuel, is such a green material and environmental friendly, because after combustion it produces excessive amounts of N2 gas. Due to the importance of these materials in protecting environmental pollution as well as protecting fossil fuel reserves, it is necessary to research in this field. For this purpose, the structures of PATO, C60, and the PATO-C60 complexes were optimized geometrically. Then, IR and Frontier molecular orbital calculations were performed on them. The calculated energies: Gibbs free energy changes (ΔGad) and adsorption enthalpy changes (ΔHad) revealed that the adsorption process of PATO-C60 complexes are experimentally feasible, spontaneous and exothermic. The specific heat capacity values (CV) showed the heat sensitivity has reduced significantly in the PATO-C60 complexes. The N‒O and C‒N bond lengths and the density values demonstrated that PATO-C60 complexes have higher explosive velocity and blasting pressure in comparison to the pure blasting materials without C60. The Frontier molecular orbital parameters such as band gap, chemical hardness, electrophilicity, chemical potential and charge capacity were also studied.
- انتشار مقاله: 15-12-1397
- نویسندگان: Maryam Godarzi,Roya Ahmadi,Reza Ghiasi
- مشاهده