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 fitted by quadratic formulas. تفاصيل المقالة

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 solvents participates on the structures and spectroscopic properties of Z-Ligustilide.NBO analysis was used to examining of the hybridation of atoms, atomic charges and their second order stabilization energy within the molecule. تفاصيل المقالة

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 orbital energies of the complex were carried out. This study is helpfulopportunity for more understanding the osmium carbyne complexes chemistry, particularly in thearea of catalytic and reactivity properties of osmium carbyne complexes. تفاصيل المقالة

This study investigated the adsorption of phosgene gas on Al12N12 nano-cluster with using CAM-B3LYP functional. Six possible isomers of the interaction between Al12N12 nano-cluster and phosgene were considered. The interactions between nano-cluster and phosgene were examined through energy decomposition analysis (EDA). Charge transfer between fragments were illustrated with electrophilicity-based charge transfer (ECT). Thermodynamics parameters of the interaction between of nano-cluster and phosgene gas were calculated. The temperature and pressure effects on the thermodynamic parameters were illustrated.Computational investigation of the adsorption behavior of phosgene on Al12N12 cage revealed e-isomer was most stable isomer in between the studied isomers. The calculated Ecoh values showed that e-isomer was most stable isomers. The larger HOMO-LUMO gap value in the e-isomer of Al12N12… COCl2 rather than Al12N12 cage showed that COCl2 adsorption meaningfully increase this value. Therefore, we believe that the Al12N12 may be a suitable nanoscale carrier for COCl2 gas. The positive value of ECT revealed charge flow from Al12N12 to COCl2 gas. Thermodynamics analysis showed that easy adsorption under lower temperature and higher pressure. تفاصيل المقالة

In this investigation, the interaction of C20 and disilyne (Si2H2) fragment was explored in the M062X/6-311++G(d,p) level of theory in gas solution phases. The interaction energy was obtained with standard method were corrected by basis set superposition error (BSSE) during the geometry optimization for all molecules at the same levels of theory. Also, the bonding interaction between the C20 and Si2H2 fragment has been analyzed by means of the energy decomposition analysis (EDA). The results obtained from these calculations reveal interaction between C20 and disilyne (Si2H2) increases in the presence of more polar solvents. There are good correlations between these parameters and dielectric constants of solvents. The wavenumbers of IR-active symmetric and asymmetric stretching vibrations of Si-H groups and 29Si NMR chemical shift values in different solvents were correlated with the Kirkwood–Bauer–Magat equation (KBM). our calculations showed the good relationship between chemical shift values of 29Si NMR, IR-active symmetric and asymmetric stretching vibrations of Si-H groups and KBM solvent parameters. تفاصيل المقالة

In the present research, the electronic structure and bonding properties of the Cr(CO)3L complexes (L= 6-benzne, 6-garphyne) was studied with MPW1PW91 quantum chemical computations. Quantum theory of atoms in molecules (QTAIM) was applied to elucidate these complexes Cr-CO bonds. The ellipticity () and  values of the Cr-CO bonds were calculated. The amount of p-d back-donation of Cr-CO bonds were illustrated by calculation of the magnitude of the quadrupole polarization of carbon atom. Delocalization index values of C-C bonds of the six-member rings was calculated. Percentage composition in terms of the specified groups of frontier orbitals was found for these complexes to investigation of the feature in metal-ligand bonds. The nature of chemical bond between the -ring and Cr(CO)3 fragments was demonstrated through energy decomposition analysis (EDA). Frontier orbital analysis reveals that maximum contributions for HOMO and LUMO are the largest contribution of HOMO and LUMO arises from graphyne ligand in Cr(CO)3(6-graphyne) complex. EDA analysis reveals that interaction of benzene and Cr(CO)3 is stronger than graphyne with Cr(CO)3. Based on the results of the QTAIM analysis, there is a mixture of two parameters of the closed-shell and shared for Cr-CO bonds. The increase in quadrupole polarization values in the complexes compared to free CO values show the p-d back-donation in Cr-CO bonds. تفاصيل المقالة

This research surveyed the adsorption of Lewisite warfare agent on the B12N12 and M+@B12N12 (M+ = Li+, Na+, K+) nanoclusters with at the LC-wPBE/ 6-311+G(d,p) level of theory. Adsorption energy values of Lewisite on the nanoclusters were computed, and impact of metal cation on the adsorption was uncovered. Thermodynamics parameters of these responses were computed. Molecular orbital analyses of the B12N12 … Lewisite and M+@B12N12 …. Lewisite systems were explained.Computational examination of adsorption of Lewisite warfare agent on the B12N12 and M+@B12N12 (M+ = Li+, Na+, K+) nano-clusters with at the LC-wPBE/ 6-311+G(d,p) level of theory shown the doped nano-clusters had more propensity to adsorb Lewisite than B12N12 cluster. Appropriation strength decreased with increasing of effective atomic number of metal cation. Lewisite fragment had importance commitment within the frontier orbitals of examined systems. Responses of M+@B12N12… Lewisite complexes arrangement were the more spontaneous and exothermic than B12N12… Lewisite complex. This computational study regarded the interaction between B12N12 and M+@B12N12 (M+ = Li+, Na+, K+) nanoclusters with Lewisite warfare agent at LC-wPBE/ 6-311+G(d,p) level of theory. The structural parameters, frontier orbital energies and thermodynamics parameters were computed. The impact of metal cation on the adsorption was outlined. تفاصيل المقالة

In this investigation, the interaction of C20and Si2H2molecules 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 were corrected by basis set superposition error (BSSE) during the geometry optimization for all molecules at the same level of theory. Also, the bonding interaction between the C20and Si2H2fragments was analyzed by means of the energy decomposition analysis (EDA). The results obtained from these calculations reveal interaction between C20and Si2H2increases in the presence of more polar solvents. There are good correlations between these parameters and dielectric constants of solvents. The wavenumbers of IR-active, symmetric and asymmetric stretching vibrations of Si-H groups and29Si NMR chemical shift values in different solvents were correlated with the Kirkwood–Bauer–Magat equation (KBM). تفاصيل المقالة

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 carbonatoms. Delocalization index values of C-C bonds of the six-member rings was calculated. Percentagecomposition in terms of the specified groups of frontier orbitals was found in these complexes to theinvestigation of the feature in metal-ligand bonds. The nature of chemical bond between the p-ring andCr(CO)3 fragments was demonstrated through energy decomposition analysis (EDA). تفاصيل المقالة

This study investigated the adsorption of phosgene gas on Al12N12 nanoclusterusing CAM-B3LYP functional. Six possible isomers of the interaction betweenAl12N12 nanocluster and phosgene were considered. The interactions betweennanocluster and phosgene were examined through energy decomposition analysis(EDA). Charge transfer between fragments was illustrated with, electrophilicitybasedcharge transfer (ECT). Thermodynamics parameters of the interactionbetween nanocluster and phosgene gas were calculated. The temperature andpressure effects on the thermodynamic parameters were illustrated. تفاصيل المقالة

In this research, substituent effect on the stability and electronic properties of naphthalene and azulene studied. Hydrogen atoms of the studied molecules were replaced with methyl, fluoride and chloride substituents. Calculations were done at the M062X/6-311G(d,p) level of theory. Bicyclobutane mechanism was considered for the rearrangement of azulene to naphthalene and substituent effect on the activation energy values were illustrated with the density functional calculations. Harmonic oscillator model of aromaticity (HOMA) parameters were used to illustration of aromoaticity in the studied molecules. Also, frontier orbital analysis in the azulenes and naphthalenes were reported. تفاصيل المقالة