ArticleMolecules (Basel, Switzerland)2020
Quantum Chemical Study Aimed at Modeling Efficient Aza-BODIPY NIR Dyes: Molecular and Electronic Structure, Absorption, and Emission Spectra.
Article in Molecules (Basel, Switzerland), 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
5 citing papers in PubMed.
- Near-Infrared-Absorbing B-N Lewis Pair-Functionalized Anthracene Derivatives: Electronic Structure and Second-Order NLO Properties.Journal of fluorescence · 2025Article
- Enhancing Near-Infrared Two-Photon Absorption of Aza-Boron-Dipyrromethene Compounds Through Intramolecular Charge Transfer Via Electron Donating Substitution.ChemPlusChem · 2025Article
- Quantum Chemical and Trajectory Surface Hopping Molecular Dynamics Study of Iodine-Based BODIPY Photosensitizer.Journal of computational chemistry · 2025Article
- Rational design of CT-coupled J-aggregation platform based on Aza-BODIPY for highly efficient phototherapy.Chemical science · 2024Article
- Article
Corrections and comments
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Authors and funding
6 authors.
Funding
Abstract
A comprehensive study of the molecular structure of aza-BODIPY and its derivatives, obtained by introduction of one or more substituents, was carried out. We considered the changes in the characteristics of the electronic and geometric structure of the unsubstituted aza-BODIPY introducing the following substituents into the dipyrrin core; phenyl, 2-thiophenyl, 2-furanyl, 3-pyridinyl, 4-pyridinyl, 2-pyridinyl, and ethyl groups. The ground-state geometries of the unsubstituted Aza-BODIPY and 27 derivatives were computed at the PBE/6-31G(d) and CAM-B3LYP/6-31+G(d,p) levels of theory. The time-dependent density-functional theory (TDDFT) together with FC vibronic couplings was used to investigate their absorption and emission spectra.
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Registered trials
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