
T (+98) 23 352 20220
Email: international@du.ac.ir
Damghan University
University Blvd, Damghan, IR
Head of Environment, Polymer and Organic Chemistry Department and Assistant Professor of Organic Chemistry
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.
Organic Chemistry
Isfahan University of Technology, Isfahan, Iran
Organic Chemistry
Isfahan University of Technology, Isfahan, Iran
Chemistry
University of Isfahan, Isfahan, Iran
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.2017.05.010
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/s13738-016-0957-0
AUTHOR KEYWORDS: Density; DFT; Enthalpy of formation; Explosive
PUBLISHER: Springer Verlag
DOI: 10.1007/s11164-016-2448-4
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
AUTHOR KEYWORDS: Adsorption; DFT; Dissociation; DOS; Surface; γ-Alumina
PUBLISHER: Islamic Azad University
DOI: 10.1007/s00894-016-2936-x
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.2015.12.014
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-1501-69
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.201601447
AUTHOR KEYWORDS: Density functional theory (DFT); Detonation performance; Electrostatic potential (ESP); Nitroazacubane; Physicothermal property
PUBLISHER: Wiley-Blackwell
DOI: 10.1002/prep.201500017
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/s13738-014-0568-6
AUTHOR KEYWORDS: Density; Electrostatic potential; Enthalpy of formation; Enthalpy of sublimation
PUBLISHER: Springer Verlag
DOI: 10.1016/j.commatsci.2014.10.025
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