| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1231877 | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2013 | 5 Pages |
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.
Graphical abstractFigure optionsDownload full-size imageDownload as PowerPoint slideHighlights► 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.
