Synthesis, DFT computational insights on structural, optical, photoelectrical characterizations and spectroscopic parameters of the novel (2E)-3-(4-methoxy-5-oxo-5H-furo[3, 2-g]chromen-6-yl)acrylonitrile(MOFCA)

Abstract

Reaction of 6-formylvisnagin (1) with cyanoacetic acid in dry pyridine afforded the novel (2E)-3-(4-methoxy-5-oxo-5H-furo[3,2-g]chromen-6-yl)acrylonitrile (2, MOFCA). The chemical structure of the prepared compound was determined by the elemental analysis and spectral data. The individual emulation characteristics of compound (2, MOFCA), were accomplished by DFT, and TD-DFT/B3LYP, at 6-311 ++ G (d, p). The computational results detect the most stable structure of MOFCA, depending on the positions of the methoxy (O-CH3) group, within change in dihedral angle. FT-IR spectroscopy was applied for the vibrational spectral analysis. Using frontier molecular orbital (FMO) analysis, various spectroscopic and quantum chemical parameters are discussed. The absorption energies, oscillator strength, and electronic transitions of compound (2, MOFCA), have been derived at TD-DFT/CAM-B3LYP/6-311++G (d,p) computations utilizing a PCM and measured in different polar and non-polar solvents experimentally in UV-Vis spectra. The output of the computation shows accurate agreement between theoretical spectra and practical spectra for the title compound. NLO analysis was computed at the identical plane of theory which are, α; Δα, and first-order β, the hyper-Rayleigh scattering (βHRS) and the depolarization ratio (DR), were shown promising optical properties. The plots of natural bonding orbital (NBO), thermochemical parameters and the molecular electrostatic potential surfaces (MEPS) have been computed. All the computations in the gas phase have been completed.