Molecular structure analysis and spectroscopic characterization of 9-methoxy-2H-furo[3,2-g]chromen-2-one with experimental (FT-IR and FT-Raman) techniques and quantum chemical calculations

Abstract

Experimental and theoretical investigations on the molecular structure, electronic and vibrational characteristics of 9-methoxy-2H-furo[3,2-g]chromen-2-one (9M2HFC) were presented. The vibrational frequencies were obtained by DFT/B3LYP calculations employing 6-311++G(d,p) basis set, were compared with experimental FT-IR and FT-Raman spectral data. The FT-IR spectrum (4000–400cm−1) and FT-Raman spectrum (4000–100cm−1) in solid phase were recorded for 9M2HFC. The geometry of the title compound was fully optimized. Quantum chemical calculations of the equilibrium geometry, the complete vibrational assignments of wavenumbers using potential energy distribution (PED) calculated with scaled quantum mechanics infrared intensities, Raman activities of the title molecule was reported. HOMO–LUMO energies, molecular electrostatic potential, Mulliken population analysis on atomic charges, natural bond orbital (NBO) analysis, non linear optical behavior in terms of first order hyperpolarizability, and thermodynamic properties of the title molecule were carried out. Finally, simulated FT-IR and FT-Raman spectra showed good agreement with the observed spectra.