Structural and electronic properties of N-phenylacetamide (N-PAA) derivatives and their behavior was predicted in different environments. Computational methods, including Gaussian 09W and Gaussian 16, along with B3LYP and M06-2X exchange-correlation functional using DFT, were employed for accurate electronic structure analysis. The 6-31G(d) basis set was used for interpretation. Molecular dynamics and spectral characteristics were revealed through vibrational analysis using Gaussian 09W. UV and IR characterization techniques, coupled with computational tools, were pivotal in assessing the properties of N-PAA and N-PAB derivatives. DFT using B3LYP and MP2 methods were utilized to scrutinize bond lengths, angles, and dihedral angles. By comparing gas phase results, solvent effects were determined. Optimal molecular geometry, bond characteristics, and vibrational frequencies were obtained through DFT, enhancing the understanding of these derivatives in diverse solvents. The research extensively explored the molecular behavior, identifying preferred conformations and interactions in different solvents. Through DFT/B3LYP/6-31G(d) calculations, Mullikan charge distribution was used to provide insights into electronic structure and charge allocation. This comprehensive study significantly contributes to the comprehension of N-phenylacetamide derivatives' behavior, thus expanding their potential applications in various contexts.

Keywords: N-phenylacetamide derivatives, structural properties, electronic properties, computational study, Gaussian 09W