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




Aza-boron-dipyrromethene dyes: TD-DFT benchmarks, spectral analysis and design of original near-IR structures - Descarga este documento en PDF. Documentación en PDF para descargar gratis. Disponible también para leer online.

* 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.





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

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



DESCARGAR PDF




Documentos relacionados