T (+98) 23 352 20220
Email: international@du.ac.ir
Damghan University
University Blvd, Damghan, IR
Mehdi Zamani
Head of Environment, Polymer and Organic Chemistry Department and Assistant Professor of Organic Chemistry
TEL: +98-23-3522-0095
Biography
Mehdi Zamani was born in 1983. He received his PhD. degree in organic and computational chemistry in 2013 from Isfahan University of Technology, Iran. Then he joined to high energetic materials research group at Malek-ashtar University of Technology, Shahin-shahr, Iran (2013-2014). He is currently working as Assistant Professor in organic chemistry at Damghan University, Iran (since 2014). He is author of more than 30 ISI research paper and edited book (in Persian) entitled “Named Reactions and Mechanisms in Organic Chemistry”. Also, he was on the Editorial Board of Journal of Nanoanalysis (2014 to 2016) and Medbiotech Journal (since 2017) as well as reviewer for international journals. His current research interests are experimental and computational studies on nanostructures, biomolecules, drugs, sensors, catalysts, energetic compounds, reactive intermediates and reaction mechanisms.
Education
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Ph.D. 2009-2013
Organic Chemistry
Isfahan University of Technology, Isfahan, Iran
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M.Sc. 2006-2008
Organic Chemistry
Isfahan University of Technology, Isfahan, Iran
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B.Sc. 2002-2005
Chemistry
University of Isfahan, Isfahan, Iran
Teaching
- General Chemistry I, II, III
- Organic Chemistry (General)
- Organic Synthesis
- Physical Organic Chemistry
- Pharmaceutical Chemistry
- Biochemistry
- Separation and Characterization of Organic Compounds
- Chemistry Databases Search
- General Chemistry Laboratory I, II, III
- Separation and Characterization of Organic Compounds Laboratory
- Research and Project
- Seminar (BSc, MSc)
- Advanced Organic Chemistry (MSc)
- Advanced Organic Synthesis (MSc)
- Computational Chemistry (PhD)
Selected Publications
DOI: 10.1016/j.saa.2018.05.004 The radical scavenging performance and antioxidant activity of γ-alumina nanoparticles towards 2,2-diphenyl-1-picrylhydrazyl (DPPH) free radical were investigated by spectroscopic and computational methods. The radical scavenging ability of γ-alumina nanoparticles in the media with different polarity (i.e. i-propanol and n-hexane) was evaluated by measuring the DPPH absorbance in UV–Vis absorption spectra. The structure and morphology of γ-alumina nanoparticles before and after adsorption of DPPH were studied using XRD, FT-IR and UV–Vis spectroscopic techniques. The adsorption of DPPH free radical on the clean and hydrated γ-alumina (1 1 0) surface was examined by dispersion corrected density functional theory (DFT-D) and natural bond orbital (NBO) calculations. Also, time-dependent density functional theory (TD-DFT) was used to predict the absorption spectra. The adsorption was occurred through the interaction of radical nitrogen N[rad] and NO2 groups of DPPH with the acidic and basic sites of γ-alumina surface. The high potential for the adsorption of DPPH radical on γ-alumina nanoparticles was investigated. Interaction of DPPH with Brønsted and Lewis acidic sites of γ-alumina was more favored than Brønsted basic sites. The following order for the adsorption of DPPH over the different active sites of γ-alumina was predicted: Brønsted base < Lewis acid < Brønsted acid. These results are of great significance for the environmental application of γ-alumina nanoparticles in order to remove free radicals. © 2018
AUTHOR KEYWORDS: Adsorption; Antioxidant; DFT; DPPH; Radical scavenger; γ-Alumina
INDEX KEYWORDS: Adsorption; Alumina; Aluminum oxide; Antioxidants; Chemical bonds; Computation theory; Density functional theory; Electromagnetic wave absorption; Hexane; Nanoparticles; Scavenging, 2 ,2-diphenyl-1-picrylhydrazyl; Dispersion-corrected density functional; DPPH; Environmental applications; Radical scavengers; Spectroscopic technique; Structure and morphology; Time dependent density functional theory, Free radicals
PUBLISHER: Elsevier B.V.
DOI: 10.1016/j.molstruc.2017.05.010Sulfonated polynaphthalene (S-PNP) as a carbon-based solid acid efficiently catalyzed the one-pot three-component synthesis of amidoalkyl naphthols. The three-component process of substituted aryl aldehydes, 2-naphthol, and amide (benzamide and acetamide) or urea in the presence of S-PNP under thermal solvent-free conditions is described. Short reaction times, high yields and easy work-up are the advantages of this protocol. Furthermore, the catalyst can be readily recycled and reused without obvious significant loss of activity. Also, density functional theory (DFT) with the aid of M06-2X and B3LYP methods was used for studying of the optimized structure, molecular orbitals, electrostatic potential (ESP) map and spectroscopic analysis of some selected amidoalkyl naphthols. The thermochemical parameters of reactions including enthalpy, internal energy, entropy and Gibbs free energy were also investigated. The theoretically calculated infrared (IR) and 1H nuclear magnetic resonance (NMR) spectra of title compounds were compared to the experimental data. Based on the results, the synthesis of amidoalkyl naphthols is exothermic. A good consistency between the calculated and observed spectral data was found. © 2017 Elsevier B.V.
AUTHOR KEYWORDS: Amidoalkyl naphthols; DFT; Multicomponent reaction; Sulfonated polynaphthalene; Thermochemistry
INDEX KEYWORDS: Amides; Carbon; Catalysts; Density functional theory; Free energy; Gibbs free energy; Molecular orbitals; Naphthol; Nuclear magnetic resonance; Thermochemistry; Urea, Electrostatic potentials; Multi-component reactions; Nuclear magnetic resonance(NMR); Optimized structures; Solvent free conditions; Spectroscopic studies; Sulfonated polynaphthalene; Thermochemical parameters, Spectroscopic analysis
PUBLISHER: Elsevier B.V.
DOI: 10.1007/s13738-016-0957-0In this study, density functional theory calculations are used to estimate enthalpy of sublimation, enthalpy of formation and crystal density of some important derivatives of 1,2,4,5-tetrazine and 1,4 N-oxide 1,2,4,5-tetrazine. These data were used for predicting their detonation properties including heat of detonation, detonation pressure, detonation velocity, detonation temperature, spark sensitivity, deflagration temperature and power of energetic using appropriate methods. The results show that the title compounds exhibit high positive solid-phase enthalpy of formation. It is found that detonation pressure and detonation velocity of these compounds are high because of the large values of crystal density and solid-phase enthalpy of formation. Detonation temperature and spark sensitivity of some derivatives are higher than octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine as one of the high-performance explosives. © 2016, Iranian Chemical Society.
AUTHOR KEYWORDS: Density; DFT; Enthalpy of formation; Explosive
PUBLISHER: Springer Verlag
DOI: 10.1007/s11164-016-2448-4 A novel carbon-based solid-acid nanocatalyst (Sta-SO3H) was simply prepared for the first time by the thermal treatment of sulfuric acid with starch at 180 °C in a sealed autoclave. The catalytic activities of Sta-SO3H as an efficient and reusable catalyst were investigated by the condensation reaction of aldehyde, amine and β-keto ester for the synthesis of functionalized piperidines under solvent-free conditions at room temperature in good to high yields. Density functional theory calculations were used to study the structure of methyl 1,2,6-triphenyl-4-(phenylamino)-1,2,5,6-tetrahydropyridine-3-carboxylate (MPPC) as well as the thermochemistry of the multicomponent reaction. The theoretically calculated infrared and 1H nuclear magnetic resonance spectra of MPPC were compared to the experimental data. It was found that the synthesis of MPPC is exothermic accompanied by a decrease in entropy, internal energy and Gibbs free energy of reaction. Good consistency between the calculated and observed spectral data was found. Also, Sta-SO3H has been developed for the synthesis of acylals (1,1-diacetate) in high yields through the reaction of aldehydes with acetic anhydride at room temperature under solvent-free conditions. The mild conditions, eco-friendliness, excellent yields, short reaction times and use of an inexpensive and reusable catalyst are important features of this method. © 2016, Springer Science+Business Media Dordrecht.
AUTHOR KEYWORDS: 1,1-Diacetates; DFT; Multicomponent reaction; Piperidine; Thermochemistry
INDEX KEYWORDS: Aldehydes; Carbon; Catalyst activity; Condensation reactions; Free energy; Gibbs free energy; Magnetic resonance spectroscopy; Nanocatalysts; Thermochemistry, 1 ,1-Diacetates; Carbon-based solid acid; Important features; Multi-component reactions; Piperidine; Reusable catalysts; Short reaction time; Solvent free conditions, Density functional theory
PUBLISHER: Springer Netherlands
In this study, the dissociative adsorption of NaNO2, NaNO3, HNO2, HNO3 and H2SO4 over (1 1 0) surface of γ-alumina nonspinel model were investigated through the dispersion corrected density functional theory (DFT-D) at PBE-D/DNP level of calculation. It was found that all of the species are dissociated to their ionic forms after adsorption and relaxation over the surface, i.e. Na+NO2 -, Na+NO3 -, H+NO2 -, H+NO3 -, H+HSO4 - and 2H+SO4 2-. The Lewis acidity of alumina surface by addition of HNO2, HNO3 and H2SO4 is increased, while in the presence of NaNO2 and NaNO3, the acidity of catalyst is decreased. Theoretical calculations predict stronger dissociative adsorption of H2SO4 over the surface in compared to other compounds. The HNO2 and HNO3 mineral acids are better adsorbed over the surface than NaNO2 and NaNO3 salts. The better adsorption of nitrites than nitrates is due to the stronger electrostatic attractions. The order of NaNO3 < NaNO2 < HNO3 < HNO2 < H2SO4 for the dissociative adsorption energy of the title compounds is predicted. © 2016, Islamic Azad University.
AUTHOR KEYWORDS: Adsorption; DFT; Dissociation; DOS; Surface; γ-Alumina
PUBLISHER: Islamic Azad University
DOI: 10.1007/s00894-016-2936-xDensity functional theory (DFT) was used to study the stereochemistry, thermodynamic stability, and spectra of recently synthesized bis-Betti base derivatives of 2,3-dihydroxynaphthalene obtained through multicomponent reactions of 2,3-dihydroxynaphthalene with aminoisoxazole and benzaldehyde derivatives. The stereochemistry of the products was investigated by theoretically calculating the infrared (IR) and proton nuclear magnetic resonance (1H NMR) spectra of the diastereomers and comparing them to the corresponding experimental data. The thermochemical properties of the reactions, including the enthalpy, internal energy, entropy, and Gibbs free energy, were also calculated. The diastereoselectivity of the reactions was estimated from the equilibrium distribution of diastereomers. According to the results, the synthesis of bis-Betti bases is exothermic and accompanied by a decrease in entropy. The energy difference between the diastereomers is quite small, but the Gibbs free energy change for the equilibrium syn (Formula presented.) anti favors the anti over syn configuration. These results are in good agreement with experimental observations. [Figure not available: see fulltext.] © 2016, Springer-Verlag Berlin Heidelberg.
AUTHOR KEYWORDS: DFT; IR; NMR; Stereochemistry; Stereoisomer; Thermochemistry
INDEX KEYWORDS: 2,3 dihydroxynaphthalene; benzaldehyde derivative; isoxazole derivative; naphthalene derivative; unclassified drug, analytic method; Article; density functional theory; diastereoisomer; energy; enthalpy; entropy; infrared spectroscopy; molecular stability; priority journal; proton nuclear magnetic resonance; stereochemistry; theoretical model; thermodynamics
PUBLISHER: Springer Verlag
DOI: 10.1016/j.apsusc.2015.12.014Molecular and electronic structures of nanotubular indium trioxide were studied using B3LYP and CAM-B3LYP density functional methods. Three nanotube models including nanotubes with closed ends (CENT), one opened end (OOENT) and two opened ends (TOENT) were considered. The highest occupied molecular orbital (HOMO) of CENT is distributed over the entire nanotube; while it is distributed on the end cap of OOENT. In both CENT and OOENT, the distribution of the lowest unoccupied molecular orbital (LUMO) is on the end caps. HOMO and LUMO of TOENT are distributed on the center of nanotube. The sensing activity of OOENT to environmental pollutants was evaluated regarding the interaction of nanotube with NH3, H2S, NO2 and CO molecules. Adsorptions over different positions of OOENT are exothermic and the NH3 adsorption is thermodynamically more favorable. The selectivity of OOENT toward gaseous pollutants is investigated as NH3 > H2S > CO > NO2. Interaction of NO2 and CO over the closed end (end cap) of nanotube is preferred; while adsorption of NH3 and H2S on the opened end is more favorable. © 2015 Elsevier B.V. All rights reserved.
AUTHOR KEYWORDS: DFT; Indium oxide; Nanotube; Sensor; Surface
INDEX KEYWORDS: Density functional theory; Electronic structure; Fog; Indium; Molecular orbitals; Nitrogen oxides; Pollution; Sensors; Surfaces; Yarn, B3LYP density functional; Environmental pollutants; Gaseous pollutants; Highest occupied molecular orbital; Homo and lumo; Indium oxide; Lowest unoccupied molecular orbital; Surface study, Nanotubes
PUBLISHER: Elsevier
DOI: 10.3906/kim-1501-69Molecular and electronic structures of a novel Al30O30 star-shaped alumina nanocage (SANC) were studied using the recently developed CAM-B3LYP density functional method. Comparison of the stretching vibrational modes of this compound with the corresponding modes related to an Al20O30 perfect cage and Al50O75 tubular alumina nanomaterials showed a shift to lower frequencies, while the bending modes moved to higher frequencies. The highest occupied molecular orbital (HOMO) of the SANC had 65% nonbonding character, whereas the lowest unoccupied molecular orbital (LUMO) was 72% antibonding. The HOMO and LUMO of the SANC arose mostly from Al 3s and 2p atomic orbitals. The theoretically estimated energy gap for this compound was 4.4 eV, which is lower than those for the alumina nanocage (ANC) and nanotube (ANT). The SANC with internal and external diameters of 5.7 and 6.2 Å had potential to interact with water molecule from sites Al(I) in the openings of the cage, Al(II) in the internal pore, and Al(III) in the external arms. The relative water adsorption activity of these sites was Al(I) > Al(III) >>> Al(II). The SANC can be introduced as a novel alumina nanostructure with lower stability and higher activity than well-known alumina materials. © 2016 TÜB̄TAK.
AUTHOR KEYWORDS: Alumina; DFT; HOMO; LUMO; Nano
PUBLISHER: TUBITAK
Roknabadi, A.G., Keshavarz, M.H., Esmailpour, K., Zamani, M. High Performance Nitroazacubane Energetic Compounds: Structural, Thermochemical and Detonation Characteristics (2016) 1 (21), pp. 6735-6740.
DOI: 10.1002/slct.201601447In this article, density functional theory (DFT) and electrostatic potential (ESP) analysis are used to predict enthalpy of sublimation, crystal density and enthalpy of formation for some isomers of 20 new derivatives of nitroazacubane as new high performance energetic compounds. These data are used to predict detonation and physicothermal properties of the mentioned compounds, including heat, pressure, velocity and temperature of detonation as well as deflagration temperature, melting point and entropy of fusion through appropriate theoretical methods. The predicted properties are compared with octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) as one of well-known high performance energetic compounds. Detonation performance of nitroazacubane compounds are surprisingly much higher than HMX, which confirm that they can be introduced as novel high performance energetic compounds. © 2016 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim
AUTHOR KEYWORDS: Density functional theory (DFT); Detonation performance; Electrostatic potential (ESP); Nitroazacubane; Physicothermal property
PUBLISHER: Wiley-Blackwell
DOI: 10.1002/prep.201500017The M06-2X/6-311G(d,p) and B3LYP/6-311G(d,p) density functional methods and electrostatic potential analysis were used for calculation of enthalpy of sublimation, crystal density and enthalpy of formation of some thermally stable explosives in the gas and solid phases. These data were used for prediction of their detonation properties including heat of detonation, detonation pressure, detonation velocity, detonation temperature, electric spark sensitivity, impact sensitivity and deflagration temperature using appropriate methods. The range of different properties for these compounds are: crystal density 1.51-2.01 g cm-3, enthalpy of sublimation 346.4-424.7 kJ mol-1, the solid phase enthalpy of formation 500.4-860.6 kJ mol-1, heat of detonation 13.64-17.57 kJ g-1, detonation pressure 33.0-37.0 GPa, detonation velocity 8.5-9.5 km s-1, detonation temperature 5488-6234 K, electric spark sensitivity 7.89-9.47 J, impact sensitivity 21-38 J, deflagration temperature 560-586 K and power [%TNT] 207-276. The results show that two novel energetic compounds N,N′-(diazene-1,2-diylbis(2,3,5,6-tetranitro-4,1-phenylene))bis(5-nitro-4H-1,2,4-triazol-3-amine) (DDTNPNT3A) and 1,1′-(diazene-1,2-diylbis(2,3,5,6-tetranitro-4,1-phenylene))bis(3-nitro-1H-1,2,4-triazol-5-amine) (DDTNPNT5A) can be introduced as thermally explosives with high detonation performance. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
AUTHOR KEYWORDS: Density; Density functional calculations; Electrostatic potential; Enthalpy of formation; Explosive substances; Performance; Thermal stability
INDEX KEYWORDS: Combustion; Density (specific gravity); Density functional theory; Electric sparks; Electrostatics; Enthalpy; Explosives; Phase transitions; Sublimation; Thermodynamic stability, Density-functional methods; Detonation performance; Electrostatic potentials; Enthalpy of formation; Enthalpy of sublimation; Explosive substances; Performance; Thermally stable explosives, Detonation
PUBLISHER: Wiley-VCH Verlag
DOI: 10.1007/s13738-014-0568-6Abstract Structural and thermochemical properties of boron-nitride analogues of organic azides and benzotrifuroxan, as novel high energetic nitrogen-rich precursors, were studied using M06-2X/6-311G(d,p) and B3LYP/6-311G(d,p) density functional methods. The influence of azido (N3) group was investigated for the stability, molecular volume, molecular surface area, crystal density, positive, negative and total average potentials, variances, average deviation and electrostatic balance parameter on the molecular surface. It was found that crystal density and enthalpy of sublimation of azidoborazines are distinctly augmented by increasing the numbers of azido substituents. Meanwhile, the stability of these compounds decreases significantly. The B-substituted azidoborazines are more stable than N-substituted ones. Crystal densities of B-substituted di- and triazidoborazines are also larger than N-substituted compounds. Since the condensed-phase enthalpies of formation of azidoborazines are more positive than nitro and nitraminoborazines, these compounds have greater detonation performance. Detonation pressure and velocity of both triazidotrinitroborazines and boron-nitride analogue of benzotrifuroxan are larger than 2,4,6-trinitrotoluene (TNT). Detonation performances of these compounds are also between cyanuric triazide and triazidotrinitrobenzene. © 2014 Iranian Chemical Society.
AUTHOR KEYWORDS: Density; Electrostatic potential; Enthalpy of formation; Enthalpy of sublimation
PUBLISHER: Springer Verlag
DOI: 10.1016/j.commatsci.2014.10.025Electrostatic potential analysis of molecular surface with the aid of B3LYP, B3PW91 and M06-2X density functional methods was used to estimate the crystal density and enthalpy of sublimation of a series of borazine-based energetic compounds containing nitramino (-NHNO2) substituent. The calculated enthalpy of sublimation was combined with the gas phase enthalpy of formation to predict the solid phase enthalpy of formation. These data in conjugation with the molecular composition of mentioned compounds were used for evaluating the detonation characteristics using Becker-Kistiakowsky-Wilson (BKW) equation of state. The crystal density, detonation velocity and detonation pressure of nitraminoborazines are in the range of 1.373-1.832 g/cm3, 7274-7851 m/s and 215-261 kbar, respectively. The enthalpies of formation of these compounds are negative, which indicate high thermodynamic stability of nitraminoborazines. Addition of -NHNO2 group to B-substituted borazines including -NO2 and -N3 groups increases the thermodynamic stability of desired compound, whereas they have reverse effect on the N-substituted ones. The molecular structure of novel -NHNO2 substituted borazine-based high energy materials containing -N3 groups with greater performance than conventional organic nitramines i.e. tetryl, DNNT, DANT, RDX and HMX, were also presented. These compounds have high detonation velocity, i.e. near 10,000 m/s. © 2014 Elsevier B.V. All rights reserved.
AUTHOR KEYWORDS: Density; Detonation; DFT; Enthalpy of formation; Enthalpy of sublimation
INDEX KEYWORDS: Density (specific gravity); Density functional theory; Enthalpy; Equations of state; Sublimation; Thermodynamic stability, Density-functional methods; Detonation performance; DFT; Electrostatic potentials; Enthalpies of formation; Enthalpy of formation; Enthalpy of sublimation; Molecular compositions, Detonation
PUBLISHER: Elsevier
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