Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1409222 | Journal of Molecular Structure | 2015 | 6 Pages |
•New organic compounds containing cyanoacrylic acid were synthesized.•Crystal structures were determined by single crystal X-ray diffraction.•They were tested for their potential use as photosensitizers in dye-sensitized solar cells (DSSC).
New organic compounds, cin-aa (1) and mecin-aa (2), containing cyanoacrylic acid as an acceptor were synthesized by the reaction of cinnamaldehyde or α-methylcinnamaldehyde with cyanoaceticacid in acetonitrile. The compounds 1 and 2 were characterized by elemental analyses (CHN), FT-IR, UV–Vis and 1H NMR spectroscopy, and their monoclinic centrosymmetric structures were determined by single crystal X-ray diffraction. In addition, they were tested for their potential use as photosensitizers in dye-sensitized solar cells (DSSC). Overall conversion efficiencies of 1 and 2 were determined as 0.04 and 0.09, respectively, under full sunlight irradiation. To get further insight into the molecular structure of 1 and 2, their geometry and energies of HOMO and LUMO were optimized by density functional theory calculation at the B3LYP/6-31G(d) level with Gaussian 03.