مرور Volume 9, Issue 2 بر اساس تاریخ انتشار
در حال نمایش موارد 1 - 9 از 9
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Excited-State Parameters of One Intramolecular Cyclization by TD-DFT, CIS and ZINDO Methods
(Tehran, Islamic Azad University of Iran, Science and Research Branch, 2012-08-01)Using a time-dependent-density functional theory (TD-DFT), Configuration Interaction Singles (CIS) and Zerner's Intermediate Neglect of Differential Overlap (ZINDO) methods, we have investigated the UV-Visible spectra of ...
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Experimental modeling of the adsorption kinetics of Cd (II) and Pb (II) ions by Calix [4] arene surface
(Tehran, Islamic Azad University of Iran, Science and Research Branch, 2012-08-01)The removal of Cd2+ and Pb2+ ions from wastewater using p-tert-butyl-calix[4] arene was investigated in terms of initial pH, initial concentration, adsorbent dosage, contact time and temperature. ...
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Electronic Properties of Hydrogen Adsorption on the Silicon- Substituted C20 Fullerenes: A Density Functional Theory Calculations
(Tehran, Islamic Azad University of Iran, Science and Research Branch, 2012-08-01)The B3LYP/6-31++G** density functional calculations were used to obtain minimum geometries and interaction energies between the molecular hydrogen and nanostructures of fullerenes, C20 (cage), C20 (bowl), ...
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Density Functional Theory Study of B6C4Si Cluster as a Novel Drug Carrier
(Tehran, Islamic Azad University of Iran, Science and Research Branch, 2012-08-01)The aim of the present study was to prepare new cluster (B6C4Si) as an antibiotic carrier. Density functional theory (DFT) method at the B3LYP level of theory in conjugate with the 6-311G** basis set ...
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DFT Study and Comparison between B6C4Si and C16 Clusters as a Vitamin C Carrier
(Tehran, Islamic Azad University of Iran, Science and Research Branch, 2012-08-01)In this study the chemical properties of B6C4Si and C16 Clusters connected vitamin C have been investigated using density functional theory (DFT). NMR parameters and HOMO- LUMO Gap ...
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The Effect of Hydrogen Bonding and π–π Stacking to Stabilization of 3D Networks of a New Proton Compound, (a-6-mpyH)(Hpyzd) H2O
(Tehran, Islamic Azad University of Iran, Science and Research Branch, 2012-08-01)A new proton transfer compound, formulated as (Hamp-6-pic)(Hpyzd) ∙H2O (1), has been synthesized from the reaction of pyrazine-2,3-dicarboxylic acid (H2pyzd) and 2-amino-6-methyl pyridine (amp-6-pic), ...
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Application of Electroactive Nano Composite Coated onto Wood Sawdust for the Removal of Malachite Green Dye from Textile Wastewaters
(Tehran, Islamic Azad University of Iran, Science and Research Branch, 2012-08-01)In this research, the removal of malachite green dye from Textile Wastewaters using polyaniline coated onto sawdust (PAni/SD) has been investigated. Ammonium peroxodisulphate was used as chemical oxidant for polymerization ...
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Modeling of the adsorption kinetics of Basic Red 46 on single-walled carbon nanotube and carboxylate group functionalized single-walled carbon nanotube
(Tehran, Islamic Azad University of Iran, Science and Research Branch, 2012-08-01)The present study was carried out to investigate the potential of single-walled carbon nanotube (SWCNTs) and carboxylate group functionalized single-walled carbon nanotube (SWCNT-COOH) as alternative adsorbents for the ...
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Evaluation of Physical Properties of B16N16 and B16N16-X(X=Cu, Cu+, Cu++)
(Tehran, Islamic Azad University of Iran, Science and Research Branch, 2012-08-01)To investigate the electromagnetic interaction of molecules inside the nanotubes, first, the structure of nanotubes B16N16 was optimized with hybrid density functional theory (B3LYP) using the EPR-II ...
