Solvent effect on the molecular properties of paracetamol

In this study, the effect of different solvent phases (water, DMSO, acetonitrile, ethanol, chloroform and heptane) on the electronic, reactivity and nonlinear optical (NLO) properties of paracetamol was analyzed using quantum mechanical calculations. Quantum mechanical calculations were performed using the density functional theory (DFT) method with the B3LYP function and the 6-311++G(d,p) basis set. The calculation results showed that the smallest dipole moment for the paracetamol molecule is 2.62 D in the heptane phase, and the largest dipole moment is 3.36 D in the water phase.