A simple and efficient protocol for screening boron-dipyrromethene dyes using TD-DFT and an examination of the aryl-meso position

Anthony Rose,Sreedhar V. Kumar,Shawn Swavey,Jeremy Erb

Computational and Theoretical Chemistry（2017）

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摘要

•CAM-B3LYP predicted the absorption wavelengths of BODIPY compounds of BODIPY compounds with an empirical correction.•Substitutioned aryl-meso BODIPYs are not predicted to generate near-IR chromaphores.•BMK was a comparable functional in predicting the properties of BODIPY compounds.

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关键词

BODIPY,TD-DFT,Fluorescent,Dyes

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