FT-IR spectroscopic analyses of 2-(2-furanylmethylene) propanedinitrile

In the present work, a computational study for the optimized molecular structural parameters, thermo-chemical parameters, total dipole moment, HOMO–LUMO energy gap and a combined experimental and computational study for FT-IR spectra for 2-(2-furanylmethylene) propanedinitrile have been investigated using B3LYP utilizing 6-31G and 6-311G basis set. Our calculated results showed that the investigated compound possesses a dipole moment of 7.5 D and HOMO–LUMO energy gap of 3.92 eV using B3LYP/6-311G which indicates that our investigated compound is highly applicable for photovoltaic solar cell applications.

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► B3LYP were utilized to analyze FT-IR for studied compound.
► Vibrational assignments were aided at B3LYP/6-311G.
► Calculated dipole moment is (7.5 D) at B3LYP/6-311G.
► Calculated HOMO–LUMO energy gap is (3.92 eV) at B3LYP/6-311G.
► Studied compound is highly applicable for solar cell applications.