Investigating the optical properties of BOIMPY dyes using ab initio tools
Literature Information
Boris Le Guennic, Giovanni Scalmani, Michael J. Frisch, Adèle D. Laurent
Using a computational approach combining Time-Dependent Density Functional Theory (TD-DFT) and second-order Coupled Cluster (CC2) approaches, we investigate the spectral properties of a large panel of BOIMPY dyes. BOIMPY derivatives constitute a new class of fluorophores that appeared only very recently [Angew. Chem. Int. Ed., 2016, 55, 13340–13344] and display intriguing properties. First, we show that theory is able to reproduce experimental 0–0 energies with reasonable accuracy, and more importantly excellent consistency (R = 0.99). Next, by analyzing the nature of the excited-states, we show that the first electronic transition does not imply a significant charge-transfer character and significantly differs from the one of the parent BODIPYs. Third, we unravel the vibrational modes responsible for the specific band shapes of the BOIMPY derivatives. Finally, using theory to design new compounds, we propose substitution patterns leading to redshifted absorption spectra, up to ca. 1000 nm.
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.










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