Impact of Solvent Polarity on the molecular properties of Dimetridazole

Authors : Rebaz OMER, Lana AHMED, Pelin KOPARIR, Jwameer HAMA

Pages : 740-747

Doi:10.31202/ecjse.1000757

View : 15 | Download : 5

Publication Date : 2022-05-31

Article Type : Research Paper

Abstract :Abstract: Recently molecular activity of dimetridazole insert ignore into journalissuearticles values(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 insert ignore into journalissuearticles values(B3LYP); theory with a 631++G basis set. Using the Solvation Model on Density insert ignore into journalissuearticles values(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