Structural properties of a novel heterocyclic chalcones derivative, (E)-3-(5-methyl furan-2-yl)-1-phenyl prop‑2-en-1-one: A spectroscopic and DFT perception

Abstract The compound (E)-3-(5-methyl furan-2-yl)-1-phenyl prop‑2-en-1-one (MFPPE) belongs to chalcone derivatives which are known for their diverse pharmacological activities. The combined quantum chemical and vibrational spectroscopic study of MFPPE has been accomplished here. The theoretical calculations have been performed by employing density functional theory at B3LYP/6–311++G(d, p) level. The calculated NMR chemical shifts agreed well with the experimental values confirming the structure. One dimensional potential energy surface scan has confirmed nonexistence of other structural motifs of MFPPE. The fundamental FT-IR and FT-Raman modes have been calculated which were found in good agreement with the observed wave numbers. The experimental and theoretical UV-visible spectral analysis depicted the electronic transitions taking place in the title compound. The natural bond orbital (NBO) analysis conferring the stability to the structure has revealed that maximum participation with stabilization energy 29.97 kcal/mole is contributed from the interaction between LP2 (O1) and π*(C15-C20). The atom in molecule and multifunctional wavefunction studies have designated that long-range van der Waal interactions are accountable for the stability of the structure.