Aza-boron-dipyrromethene dyes: TD-DFT benchmarks, spectral analysis and design of original near-IR structures

摘要: The excited-state energies of aza-boron-dipyrromethene (Aza-BODIPY) derivatives are investigated with Time-Dependent Density Functional Theory (TD-DFT), twin goals. On the one hand, a pragmatic, yet efficient, computational protocol is defined in order to reach rapidly semi-quantitative estimates λmax these challenging dyes. It turned out that PCM-TD-BMK/6-311+G(2d,p)//PCM-PBE0/6-311G(2d,p) approach delivers appropriate lower bounds experimental results, despite inherent limits vertical approximation. other method applied design new dyes absorbing near-IR. spectral features ca. 30 compounds have been simulated systematic way, trying efficiently combine several available synthetic strategies leading significant bathochromic displacements. A series above 850 nm proposed, illustrating (relatively) fast theoretical calculations might be useful pre-screening step preceding synthesis.