Mehdi Zamani

Department of Chemistry, Malek-ashtar University of Technology, Shahin-shahr P.O. Box 83145/115, Islamic Republic of Iran | Department of Chemistry, Isfahan University of Technology, Isfahan 84156-83111, Islamic Republic of Iran

[ 1 ] - Adsorption Behavior of the Primary, Secondary and Tertiary Alkyl, Allyl and Aryl Alcohols Over Nanoscale (1 0 0) Surface of γ-Alumina

In this study, the adsorption behavior of the primary, secondary and tertiary alcohols over nanoscale (1 0 0) surface of defect spinel γ-alumina was investigated with the aid of density functional theory (DFT) at BLYP/DNP level of calculation. The influence of different substituents including alkyl, cycloalkyl, allyl and aryl were analyzed for free and adsorbed alcohols to shed light the adsorp...

[ 2 ] - IR and UV Spectroscopic Analysis of C20 Carbon Nanostructures

Infrared (IR) and ultraviolet (UV) spectroscopic analysis of eight structural isomers of C20 carbon nanostructures, i.e. ring, tadpole, bow-tie, dumb-bell, spiro, propellane, bowl and cage, were performed at different levels of theory including semi-empirical (AM1 and PM3), Hartree-Fock (HF/6-31++G, 6-31++G**) and density functional theory (B3LYP/6-31++G, 6-31++G**). A broad range of IR spectra...

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