Structural, vibrational, electronic and NMR spectral analysis of benzyl phenyl carbonate

• The FTIR and FT-Raman spectra of benzyl phenyl carbonate were recorded.
• The vibrational frequencies were calculated by DFT method and compared.
• UV–Vis spectra were recorded and compared with calculated ones.
• NMR and MEP analysis were also carried out.

In the present work, we reported the combined experimental and theoretical study on molecular structure, vibrational spectra of Benzyl Phenyl Carbonate (BPC). The optimized molecular structure, natural atomic charges, vibrational frequencies and UV–Vis spectral interpretation of Benzyl phenyl carbonate have been studied by performing DFT/B3LYP level of theory with 6–31G(d, p) as basis set. The FT-IR, FT-Raman spectra were recorded in the region 400–4000 cm−1 and 50–3500 cm−1 respectively. UV–Vis spectrum of the compound was recorded in the region 200–800 nm and the electronic properties HOMO and LUMO energies were measured by time dependent DFT approach. 1H and 13C NMR spectra were recorded and 1H and 13C nuclear magnetic resonance chemical shifts of the molecule were calculated using the gauge independent atomic orbital (GIAO) method. Besides, molecular electrostatic potential (MEP), frontier molecular orbitals (FMO) analysis were investigated using theoretical calculations.

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