CHED 1032

A commercially available dye sensitized TiO₂ solar cell kit was used to test the feasibility of using highly conjugated organic dye as an electron donor system.  An organic dye was synthesized, then characterized by ¹³C-NMR and ¹H-NMR in the lab.  The primary dye, dye1, synthesized was 2-Cyano-3-(4-N,N-dimethylaniline)-trans-acrylic acid. The effects of electron donor property of the dye were investigated using Gaussian03 and Spartan04 programs.  The ground states and excited states of the synthesized dye were calculated at B3LYP/6-31G*, TD-DFT/6-31G*, and TD-DFT/LANL2DZ methods.  The molecular orbital diagrams of the dye were studied to elucidate the electron transfer pathways and the band gap of the system. Through this research, an in-depth investigation of solar cell construction and chemistry of electron transfer processes, as well as, performing computational calculations on Gaussian03 were executed. The result of the work performed will be adopted for physical chemistry laboratory at Alma College.