Experimental and theoretical study of p-nitroacetanilide

Area of Science:

• Molecular Spectroscopy
• Computational Chemistry
• Quantum Mechanics

Background:

• p-nitroacetanilide (PNA) is a molecule with potential applications in materials science.
• Understanding its spectroscopic and electronic properties is crucial for its effective utilization.

Purpose of the Study:

• To comprehensively characterize the spectroscopic properties of PNA.
• To elucidate the electronic structure and non-linear optical (NLO) properties of PNA.
• To validate experimental spectroscopic data with theoretical calculations.

Main Methods:

• Experimental: Fourier Transform Infrared (FT-IR), FT-Raman, and UV-Vis spectroscopy.
• Computational: Density Functional Theory (DFT) with B3LYP method and 6-31G(d,p)/6-311+G(d,p) basis sets.
• Analysis: Total Energy Distribution (TED), Natural Bond Orbital (NBO), and Natural Localized Molecular Orbital (NLMO) analyses.

Main Results:

• Experimental FT-IR, FT-Raman, and UV-Vis spectra were obtained and analyzed.
• DFT calculations provided optimized geometry, vibrational frequencies, and thermodynamic properties.
• HOMO-LUMO energy gap, NBO/NLMO analyses, and NLO properties (dipole moment, hyperpolarizability) were computed.

Conclusions:

• The study successfully correlated experimental spectroscopic data with theoretical DFT calculations for PNA.
• The calculated electronic structure and NLO properties offer valuable information for potential applications.
• This research provides a detailed understanding of PNA's molecular characteristics.