Structural study, NCA, FT-IR, FT-Raman spectral investigations, NBO analysis, thermodynamic functions of N-acetyl-l-phenylalanine

• Experimental FT-IR and FT-Raman spectra recorded for NALPA.
• Theoretical spectra were interpreted with the aid of normal coordinate analysis.
• Charge transfer characteristics were examined by HOMO–LUMO.
• MEP, NBO and thermodynamic properties were also studied.

The FT-IR and FT-Raman spectra of N-acetyl-l-phenylalanine were recorded and analyzed. Natural bond orbital analysis has been carried out for various intramolecular interactions that are responsible for the stabilization of the molecule. HOMO–LUMO energy gap has been computed with the help of density functional theory. The statistical thermodynamic functions (heat capacity, entropy, vibrational partition function and Gibbs energy) were obtained for the range of temperature 100–1000 K. The polarizability, first hyperpolarizability, anisotropy polarizability invariant has been computed using quantum chemical calculations. The infrared and Raman spectra were also predicted from the calculated intensities. Comparison of the experimental and theoretical spectra values provides important information about the ability of the computational method to describe the vibrational modes.

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