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SOLVENT EFFECT ON THE MOLECULAR PROPERTIES OF PARACETAMOL

Utkirjon Holikulov, Abduvakhid Jumabaev, Bekzod Khudaykulov, Shavkatjon Yormatov, Aziz Safarov


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. It was found that the polarizability and first-order hyperpolarizability values of paracetamol decrease in different solvent phases in the following order: water > DMSO > acetonitrile > ethanol > chloroform > heptane.



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