Reza Ghiasi
Department of Chemistry, East Tehran Branch, Tehran, Islamic Azad University, Iran
[ 1 ] - Solvent Influences on the Structure, Thermochemical Parameters, and Electronic Properties in a Carbyne Complex Catalyst: OsCl3(=CCH2CMe3)(PH3)2
In this study, the carbyne complex, OsCl3(=CCH2CMe3)(PH3)2, structural, themochemical andelectronic properties were studied in solution and gas phases. For this investigation, the chosensolvents were five solvents (methanol, acetone, ethanol, DMSO, nitromethane) with variouspolarities. The influence of solvent polarity on the thermodynamic, structural, solvation energyparameters and frontier or...
[ 2 ] - Solvent Effect on the Molecular Structure, Chemical Reactivity and Spectroscopy Properties of Z-Ligustilide: A Main Active Component of Multitude Umbelliferae Medicinal Plants
In this investigation, the structural, electronic properties, 13C and 1H NMR parameters and firsthyperpolarizability of Z-Ligustilide were explored. As well, the solvent effect on structural parameters, frontier orbital energies, electronic transitions, and 13C and 1H NMR parameters was illustrated based on Polarizable Continuum Model (PCM).These consequences specify that the polarity of solven...
[ 3 ] - Structure Exploring, IR and UV Spectroscopic Properties of Pomalidomide as a Second-generation of Immunomodulatory Agent
In this article, the optimized geometry, IR and UV spectra, frontier orbital analysis, natural bond orbital (NBO) analyses, and thermodynamic parameters of pomalidomide were investigated. The calculated structural parameters and stretching frequencies values are compared with experimentalvalues of the investigated compound. Also, the relations of the thermodynamic functions vs.temperatures were...
[ 4 ] - Theoretical insights of magnetizability and solvent effect on the electronic properties of CoB8- molecule
Equilibrium geometry, electronic structures, and vibrational modes of CoB8- were investigated in the PBEPBE/6-311+G(d,p) level of theory. The nucleus independent chemical shift (NICS) analysis and magnetizability values were used for studying of aromaticity in CoB8-. The effects of different solvents on the structure and frontier orbital energies were calculated using the polarizable continuum ...
[ 5 ] - Theoretical study of the influence of solvent polarity on the structure and spectral properties in the interaction of C20 and Si2H2
In this investigation, the interaction of C20 and Si2H2 molecules was explored in the M06-2X/6-311++G(d,p)level of theory in gas solution phases. The obtained interaction energy values with standard method werecorrected by basis set superposition error (BSSE) during the geometry optimization for all molecules atthe same level of theory. Also, the bonding interaction between th...
[ 6 ] - The electron density analysis of Cr(CO)3L complexes (L=benzene and graphyne)
h6-benzne, h6-garphyne) was studied with MPW1PW91 quantum chemical computations. Quantumtheory of atoms in molecules (QTAIM) was applied to elucidate these complexes Cr-CO bonds. Theellipticity (e) and h values of the Cr-CO bonds were calculated. The amount of pp-dp back-donation ofCr-CO bonds were illustrated by calculation of the magnitude of the quadrupole polarization of c...
نویسندگان همکار