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




Aza-boron-dipyrromethene dyes: TD-DFT benchmarks, spectral analysis and design of original near-IR structures - Download this document for free, or read online. Document in PDF available to download.

* Corresponding author 1 ISCR - Institut des Sciences Chimiques de Rennes 2 Institut de Chimie de Lyon 3 CEISAM - Chimie Et Interdisciplinarité : Synthèse, Analyse, Modélisation

Abstract : The excited-state energies of aza-boron-dipyrromethene Aza-BODIPY derivatives are investigated with Time-Dependent Density Functional Theory TD-DFT, with twin goals. On the one hand, a pragmatic, yet efficient, computational protocol is defined in order to reach rapidly semi-quantitative estimates of the λmax of these challenging dyes. It turned out that a PCM-TD-BMK-6-311+G2d,p-PCM-PBE0-6-311G2d,p approach delivers appropriate lower bounds of the experimental results, despite the inherent limits of the vertical approximation. On the other hand, the method is applied to design new dyes absorbing in the near-IR. The spectral features of ca. 30 new compounds have been simulated in a systematic way, trying to efficiently combine several available synthetic strategies leading to significant bathochromic displacements. A series of dyes absorbing above 850 nm are proposed, illustrating that relatively fast theoretical calculations might be a useful pre-screening step preceding synthesis.





Author: Boris Le Guennic - Olivier Maury - Denis Jacquemin -

Source: https://hal.archives-ouvertes.fr/



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