< Back

Physical Chemistry Chemical Physics


Investigating the Optical Properties of BOIMPY Dyes with ab initio Tools


Authors: Boris Le Guennic; Giovanni Scalmani; Michael Frisch; Adèle D Laurent; Denis Jacquemin

Publication Date: -0001-11-30  Article ASAP

Using a computational approach combining the Time-Dependent Density Functional Theory (TD-DFT) and the 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 the experimental 0-0 energies with a reasonable accuracy, and more importantly an 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 new substitution patterns leading to redshifted absorption spectra, up to ca. 1000 nm  Read more