| Abstrakt: |
The influence of polar solvents, such as water (H2O), on the physical properties of the paracetamol molecule was investigated using the Density Function Theory (DFT) approach. Using a polar solvent (water), the values of ionization potential (IP) and electron affinity (EA) rise, while (LUMO) and total energy depress, indicating the highly reactive molecule in electrophile processes. Paracetamol has no detrimental impacts on human health, according to the conclusions of a study on the consequences of dissolving paracetamol in water, and is consequently used to treat headaches. The Characteristics such as (UV-VIS), (FT-IR), and (NMR) spectra were utilized to describe the paracetamol molecule and establish the structural optimization utilizing the B3LYP/3-21G basis set. Based on the IR and UV-visible spectra, the water solvent has a lower impact on this band compared with the results for pure paracetamol. Using (UV-VIS) spectra, the paracetamol molecule's (π → π*) transition shifts to a shorter wavelength after being dissolved in water, which is dependent on the formation of an inter-hydrogen bond. After studying the dissolution of paracetamol in water as a polar solvent, the zero-point energy and nuclear repulsion energy values were discovered, that attitude to the interaction of the polar solvent with the drug's energy levels. Furthermore, the dipole moment with using water increases because the polar solvent stabilizes the excitation state more than the ground state, this is called a dipole-dipole interaction. The addition of water leads to an increase the enthalpy and vibration energy, which may be too high to interact with electronic levels for drugs and water. [ABSTRACT FROM AUTHOR] |
