Experimental and Theoretical Spectroscopic Studies of the Electronic Structure of 2-Ethyl-2-phenylmalonamide

Our present study provides a detailed knowledge on structure and spectroscopic properties of 2-ethyl-2-phenyl malonamide. The optimized geometrical parameters, vibrational wavenumbers and electronic spectra have been theoretically done by Density Functional Theory (DFT) employed with B3LYP 6-311++G(d,p) basis set. The experimental vibrational wavenumbers were characterized by Fourier transform infrared (FT-IR) and Fourier Transform Raman (FT-Raman) spectroscopy were recorded in the region 4000-400 cm-1. The 1H and 13C nuclear magnetic resonance (NMR) chemical shifts have been calculated using Gauge Independent Atomic Orbital (GIAO) method. The UV-Vis spectrum was recorded in gas phase and compared with theoretical spectrum. Other molecular properties such as Natural Bond Orbital (NBO) analysis was also carried out to determine stability and charge delocalization, molecular electrostatic potential surface was generated to study the electrophilic and nucleophilic sites of the title compound, Finally the calculated theoretical findings show good agreement with observed spectra to confirm the structure of 2-ethyl-2-phenyl malonamide.