Çözücü Polaritesinin Dimetridazolün moleküler özellikleri üzerindeki etkisi

Abstract

Abstract: Recently molecular activity of dimetridazole (DMZ) gained interested due to medical applications. In this study, a computational investigation of the solvent impact on solvation free energy, dipole moments, polarizability, hyper-polarizability and characteristic atomic properties; hardness and softness quality, chemical potential, electronegativity and electrophilicity have been accounted for DMZ. All forms of the calculation for both gas phase and solution phase used Becke 3-Parameter of Lee-Yang parr (B3LYP) theory with a 631++G basis set. Using the Solvation Model on Density (SMD), the effect of solvent polarity on solvation free energy, dipole moment, polarizability, hyper-polarizability and molecular properties were measured. The dipole moment of the DMZ was lower value in a gas phase comparative with solution phase. Furthermore, the electronegativity and chemical potential were increased from non-polar to polar solvents, while electrophilicity index was decreased. However, in case of chemical hardness & softness, the opposite relationship has been found. The results of this study contribute to an understanding of the molecular activity of DMZ, and stimulate its activity in solution phase.

Keywords

• Dimetrizol
• Solvasyon modeli
• Solventsiz enerji
• Molekül polarize edilebilirliği.

Impact of Solvent Polarity on the molecular properties of Dimetridazole

Abstract

Abstract: Recently molecular activity of dimetridazole (DMZ) gained interested due to medical applications. In this study, a computational investigation of the solvent impact on solvation free energy, dipole moments, polarizability, hyper-polarizability and characteristic atomic properties; hardness and softness quality, chemical potential, electronegativity and electrophilicity have been accounted for DMZ. All forms of the calculation for both gas phase and solution phase used Becke 3-Parameter of Lee-Yang parr (B3LYP) theory with a 631++G basis set. Using the Solvation Model on Density (SMD), the effect of solvent polarity on solvation free energy, dipole moment, polarizability, hyper-polarizability and molecular properties were measured. The dipole moment of the DMZ was lower value in a gas phase comparative with solution phase. Furthermore, the electronegativity and chemical potential were increased from non-polar to polar solvents, while electrophilicity index was decreased. However, in case of chemical hardness & softness, the opposite relationship has been found. The results of this study contribute to an understanding of the molecular activity of DMZ, and stimulate its activity in solution phase. Keywords: Dimetrizole, Solvation model, Dipole moment, Solvent-free energy, Molecule polarizability.

Keywords

• Dimetrizole
• Solvation model
• Dipole moment
• Solvent-free energy
• Molecule polarizability.

References

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