A Computational Comparative Study for the Spectroscopic Evaluation of Triazine Derivative Dyes in Implicit Solvation Model Systems Using Semi-Empirical and Time-Dependent Density Functional Theory Approaches

The spectroscopic data for a range of cyclopenta-[d][1,2,3]-triazine derivative dyes have been evaluated using various standard computational approaches. Absorption these were obtained the ZINDO/S semi-empirical model vertical excitation energies structures optimised with AM1, PM3, and PM6 methods. These studies conducted under vacuum solution states polarisation continuum (PCM) implicit solvation in linear response model. accuracy, along modest costs prediction, combined PM3 optimisation method absorption was reliable. While higher cost is required time-dependent density functional theory (TDDFT), this offers reliable calculating both emission studied (using adiabatic energies, respectively) via state-specific solvation. This research demonstrates potential approaches utilising evaluating properties rational design fluorescent probes.