Using Gaussian 03, software the thermodynamic functions such as Gibbs free energy, G, Enthalpy, H, and Entropy, S, of Alanine and Valine amino acids were theoretically studied at different solvents. First, the Density Functional Theory (B3LYP) level with 3-21G, 6-31G and 6-31+G basis sets were employed to optimization of isolated Alanine and Valine amino acids in the gas phase. Moreover, Vib...

in this study, the ion association phenomenon in the saturated solution of kcl in the mixed solvent(methanol+water) was studied. the solubility of this compound in the mixed solvent (methanol+water by value percent of methanol = 60%), and in the presence of various molarities of nano3 wasdetermined by the solvent evaporation method at 25.0°c. the results enable us to estimate the valueof thermo...

The interaction of Fe2+ ion with Pyrazole was theoretically studied by Gussian 03, software at HF/(LanL2DZ+6-31G) and HF/ (LanL2DZ+6-31G (d)) levels in gas phase and solution. In this study acompartion between optimized structures of Pyrazole molecule in aspect of thermodynamicparameters such as enthalpy (H°), Gibbs free energy (G°) and entropy (S°) in presence of metallic ion(Fe2+), was perfor...

In this work, we investigated the stability of Molybdate-Phosphonic Acid (MPA) complex by density functionaltheory (DFT) computations in six solvents with the dielectric constant ranging from 1.92 to 10.36. The methodsare used for calculations are B3LYP and B3PW9 I that have been studied in two series of basis sets: D95nand6-31+G (d,p) for hydrogen and oxygen atoms; LANL2DZ for Mo and Phosphoru...

We report Monte Carlo simulations of solvation of a point dipole in dipolar–quadrupolar solvents of varying dipole moment and axial quadrupole. The simulations are carried out to test the prediction of dielectric solvation models of a monotonic increase of the absolute value of the solvation chemical potential umpu with the solvent dielectric constant e . Dielectric constants are obtained from ...

The known solvent dependence of J(Cc,Hf) and J(C1,Hf) couplings in acetaldehyde is studied from a theoretical viewpoint based on the density functional theory approach where the dielectric solvent effect is taken into account with the polarizable continuum model. The four terms of scalar couplings, Fermi contact, paramagnetic spin orbital, diamagnetic spin orbital and spin dipolar, are calculat...

The thermodynamic functions such as enthalpy, H°, Gibbs free energy, G°, and entropy, S°, of Arginine and Lysine amino acids were theoretically studied at different polar solvents by using ²Gaussian o3², software. First, the structural optimization of isolated Arginine and Lysine were done in the gas phase by applying the Density Functional Theory (B3LYP) level ...

In this study, the interactions of two effective derivatives methotrexate anticancer drug with Single-wall carbon nanotubes (SWNTs) and Boron nitride (BNNTs) in gas phase were investigated using DFT calculations. Through method, effects different solvents on interaction SWNTs BNNTs within Onsager self-consistent reaction field (SCRF) model, as well temperature stability between compounds variou...

using the evaporating method, the solubility of potassium nitrate was determined in various mixtures containing water and ethanol at 25°c. the results show that the solubility of kno3 decreases with increasing the mass percent of ethanol in the mixtures. this trend is along with decreasing the dielectric constant of water+ethanol mixtures. moreover, it can be concluded that the totqal solubilit...