in this work, we have studied the solvent effects on values of gibbs free energy, enthalpy. entropy and dipolemoment in spread of solvents around anticancer thug of temreolomide that is an alighting agent. for thispurpose, the quantum mechanic calculations bawd on hanrertnick theory at the sto-36/3-2ith levels havebeen done. moreover, we have compared resulted thermodynamic values in gas phase ...

In this work, we have studied the solvent effects on values of Gibbs free energy, enthalpy. entropy and dipolemoment in spread of solvents around anticancer thug of temreolomide that is an alighting agent. For thispurpose, the quantum mechanic calculations bawd on Hanrertnick theory at the STO-36/3-2Ith levels havebeen done. Moreover, we have compared resulted thermodynamic values in gas phase ...

theoretically predictionq of the solvent effects of i - pentadecanoyl - 2 -docosahexaennyl - sn - glycerol3 - phosphocholin have been studied using 'jamey-lock quantiun chemical approximation and std - 30basis set within the onsager self-consistent reaction field (scrs') model all optimized conformers of i -pentadecanoyl - 2 -docosahexaenoyi - sn - glycerol 3 - phosphocholin as well as their to...

The solvent dielectric constant is considered an important factor in determining the redox potential of the heme-containing protein cytochrome c in solution. In this study, we investigate the electrochemical response of cytochrome c in aqueous/organic solvent mixtures (100% aqueous buffer, 30% acetonitrile, 40% dimethyl sulfoxide, and 50% methanol), reporting the redox potential (E degrees'), e...

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...

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 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...

Despite the simplicity of the hexagonal graphene structure formed by carbon atoms, the electronic behavior shows fascinating properties, giving high expectation for the possible applications of graphene in the field. The Graphene Nano-Ribbon Field Effect Transistor (GNRFET) is an emerging technology that received much attention in recent years. In this paper, we investigate the device performan...

a simple and reliable method for quick estimation of the dielectric constant of a binary solvent mixture is proposed. the validity of the proposed method has been tested for a broad range of binary solvent mixtures