Excited-states of BODIPY–cyanines: ultimate TD-DFT challenges?
作者： Azzam Charaf-Eddin , Boris Le Guennic , Denis Jacquemin
DOI: 10.1039/C4RA09494H
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摘要: We have investigated with first principle approaches the optical signatures of derivatives combining a BODIPY core and cyanine-like side chains. More precisely, we computed 0–0 energies Time-Dependent Density Functional Theory (TD-DFT) procedure systematically including both vibrational continuum solvent effects. However, despite its refinement, this protocol yields large deviations compared to experimental references. For reason, turned towards mixed where potential energy surfaces ground electronically excited states are evaluated TD-DFT whereas vertical transition (both absorption emission) determined CIS(D)/SOS-CIS(D) approaches, that include perturbative correction for double excitations. The pros cons such method discussed in framework these challenging dyes.
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