FT-IR, Raman, NMR, and DFT, TD-DFT/B3LYP Investigations of 1-(Benzyloxy)Urea

The structural, geometric, spectroscopic, and electronic properties of the 1-(benzyloxy)urea (C₈H₁₀N₂O₂) molecule were investigated using experimental and computational methods. The experimental studies were performed via FT-IR, Raman, and NMR spectroscopies for the determination of vibrational and magnetic properties of the title compound. The molecular geometry optimization, vibrational wavenumbers, proton and ¹³C NMR chemical shifts (in DMSO), HOMO–LUMO analyses, and UV-Vis spectral parameters (in DMSO) for the title molecule were computed with the DFT/B3LYP method at the 6-311++G(2d,2p) basis set. The assignments of harmonic vibrational wavenumbers were computed using the VEDA 4 software program in terms of potential energy distribution (PED). The HOMO–LUMO and UV-Vis analyses were used to determine intramolecular charge transfer and electronic transitions in the title molecule. The experimental values of vibrational frequencies and NMR chemical shifts are in a good harmony with the computed values.