Analysis of Time-Dependent Density Functional Theory of Transition Wavelengths of Thioaldehydes and Thioketones

Thioaldehydes and thioketones are candidates of new photoluminescence materials. The time-dependent density functional theory is applied to calculate the absorption and emission wavelengths of ten thiocarbonyl compounds using both B3LYP and PBE0 functionals. The theoretical results are in agreement with the measurable ones. Furthermore, it is found that the maximum absorption and emission wavelengths are linearly correlated to the C-S bond lengths.