Abstract
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 7.5D and HOMO-LUMO energy gap of 3.92eV using B3LYP/6-311G which indicates that our investigated compound is highly applicable for photovoltaic solar cell applications.