The Role of the Various Solvent Polarities on Piperine Reactivity and Stability

Authors : Lana AHMED, Rebaz OMER

Pages : 10-16

Doi:10.54565/jphcfum.990410

View : 12 | Download : 3

Publication Date : 2021-12-08

Article Type : Research Paper

Abstract :Piperine is a natural cytotoxic agent aware of various therapeutic acts. The aim of this study is to look into the effects of solvent polarity on solvent-free energy, dipole moment, polarizability, and hyper-polarizability of the first order, as well as various molecular properties including chemical hardness and softness, chemical potential, electronegativity, and electrophilicity index, in order to gain a better understanding of its reactivity and stability. The Becke, 3-parameter, Lee-Yang-Parr insert ignore into journalissuearticles values(B3LYP); level of theory with the cc-pVDZ basis set was used to perform all forms of calculations in both the gas phase and in solution. The Solvation Model on Density insert ignore into journalissuearticles values(SMD); was used to measure the solvation-free energy, dipole moment, and molecular properties of five solvent systems: water, DMSO, ethanol, cyclohexane, and heptane. As the dielectric constant was reduced, the solving energies gradually decreased, i.e. free energy decreased with declining solvent polarity. Piperine`s dipole moment has been found to increase when transitioning from non-polar to polar solvents. The dipole moment of piperine was greater than that of the gas phase in various solvents. PPN`s dipole moment and first order hyper-polarizability gradually increased as the solvent polarity increased, while its polarizability decreased. In addition, the hardness, chemical potential and electrophilicity index were decreased from non-polar to polar solvent, but with the rise in solvent polarity for the PPN molecule, softness and electronegativity were increased. The determined free energy solvation, dipole moment, polarizability, hyper-polarizability of the first order, and molecular properties identified in this research may contribute to an understanding of the stability and reactivity of piperine in specific solvent systems.
Keywords : PPN, Solvation effects, Dipole moment, Solvation model, Polarizability