The Effect of Temperature and Solvents on the Thermodynamical and Electronic Properties of N-acetyl-para-aminophenol (APAP): A Computational Study

Effects of temperature and solvents on the thermodynamical electronic properties N-acetyl-para-aminophenol (APAP) have been investigated using density functional theory (DFT) time dependent (TD-DFT). Calculated results shows that thermodynamic such as enthalpy (H), entropy (S) specific heat capacity (Cv) are increased by raising (100 K-1200 K) because enhancing intensities molecular vibration. On contrary, change Gibb’s free energy (ΔG) has decreased with increase temperature. FMO gap is enlarged solvation therefore APAP becomes more stable in solution especially polar solvents. Moreover, increases magnitude ionization potential, electron affinity, electronegativity, chemical potential global hardness. Two UV absorption maxima (λmax1 λmax2) found at 243.08 nm 193.85 which originated from phenyl amide chromophore, respectively. The calculated λmax1 λmax2 agree quite well available experimental data. other hand, reveal blueshifts spectraas enhances intensity significantly. Dhaka Univ. J. Sci. 69(3): 125-132, 2022 (June)