Quantum chemistry calculations of 2-aminopyrimidine-5-carbonitrile Dye sensitizer for solar cells was written by Arul, S.;Senthilnathan, T.. And the article was included in Journal of Ultra Chemistry in 2017.Name: 2-Aminopyrimidine-5-carbonitrile This article mentions the following:
Quantum chem. calculations of energies, geometries, electronic structures, polarizabilities, and hyperpolarizabilities of organic dye sensitizer 2-aminopyrimidine-5-carbonitrile were studied based on ab initio HF and D. Functional Theory (DFT) using the hybrid functionals B3LYP. UV-visible (UV-Vis) spectrum was investigated by Time Dependent DFT (TDDFT). Features of the electronic absorption spectrum in the visible and near-UV regions were assigned based on TDDFT calculations The electronic absorption bands are assigned to π→π* transitions. Calculated results suggest that the three excited states with the lowest excited energies in 2-aminopyrimidine-5-carbonitrile is due to photo induced electron transfer processes. The interfacial electron transfer between semiconductor TiO2 electrode and dye sensitizer 2-aminopyrimidine-5-carbonitrile is due to an electron injection process from excited dye to the semiconductor’s conduction band. The role of amine and nitrile group in 2-aminopyrimidine-5-carbonitrile geometries, electronic structures, and electronic absorption spectra were analyzed in Dye sensitizer solar cell (DSSC) give good conversion efficiency. In the experiment, the researchers used many compounds, for example, 2-Aminopyrimidine-5-carbonitrile (cas: 1753-48-6Name: 2-Aminopyrimidine-5-carbonitrile).
2-Aminopyrimidine-5-carbonitrile (cas: 1753-48-6) belongs to nitriles. Nitrile function is a very important functional group because it can be manipulated to other functional groups such as carboxylic acid by hydrolysis or amine by reduction, respectively. Nitrile groups in organic compounds can undergo a variety of reactions depending on the reactants or conditions. A nitrile group can be hydrolyzed, reduced, or ejected from a molecule as a cyanide ion.Name: 2-Aminopyrimidine-5-carbonitrile
Referemce:
Nitrile – Wikipedia,
Nitriles – Chemistry LibreTexts