Morteza Vahedpour
University of Zanjan
[ 1 ] - Investigation of Structural and Optoelectronic Properties of Sc2O3 Nanoclusters: A DFT Study
In this manuscript, density functional theory was used to explore structural, vibrational and optical properties of the (Sc2O3)n (n=1-5) cluster systems using DFT/B3LYP/LanL2DZ level of computation. Different stable isomers were obtained and numerous chemical parameters such as HOMO-LUMO gap, ionization potential and electron affinity were calculated successfully. Stability of the clusters was ...
[ 2 ] - Computational Study of the Mechanism, Reaction Rate and Thermochemistry of Atmospheric Oxidation of Methylamine with Singlet Oxygen
The reaction of CH₃NH₂ with O₂ on the singlet potential energy surfaces (PES) was carried out using the B3LYP, CCSD(T) and G3B3 theoretical approaches along with 6-311++G(3df,3pd) basis set. The suggested mechanism for the title reaction consists of one pre-reactive complex. From the pre-reactive complex, nine types of products, CH2NH+H2O2, CH3NH+OOH,...
[ 3 ] - Structural Investigation, Proton and Electron Affinities, Gas Phase Basicities, and Ionization Energies of Captopril
Captopril is one of the most significant angiotensin-converting enzyme inhibitors. In spite of numerous experimental and computational studies on its properties, not enough geometrical and thermodynamic data is available on this compound. So, this study aimed to investigate the structural properties and assignment of possible conformers of captopril in the gas-phase. To this end, 1152 unique tr...
[ 4 ] - Separation of Formic Acid from Aqueous Solutions by Liquid Extraction Technique at Different Temperatures
In this study, the separation of formic acid from aqueous solutions was investigated. Liquid-liquid equilibrium (LLE) data including tie-lines was reported for water + formic acid + 2-methylpropyl ethanoate ternary mixture at (293.15 to 323.15) K and atmospheric pressure. The system shows type-I phase behavior based on Treybal’s classification because only one partially miscible binary mixture ...
نویسندگان همکار