Issue 16, 2017

Investigating the optical properties of BOIMPY dyes using ab initio tools

Abstract

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.

Graphical abstract: Investigating the optical properties of BOIMPY dyes using ab initio tools

Supplementary files

Article information

Article type
Paper
Submitted
22 Feb 2017
Accepted
28 Mar 2017
First published
28 Mar 2017

Phys. Chem. Chem. Phys., 2017,19, 10554-10561

Investigating the optical properties of BOIMPY dyes using ab initio tools

B. Le Guennic, G. Scalmani, M. J. Frisch, A. D. Laurent and D. Jacquemin, Phys. Chem. Chem. Phys., 2017, 19, 10554 DOI: 10.1039/C7CP01190C

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements