Title
Rationalisation of the optical signatures of: Nor -dihydroxanthene-hemicyanine fused near-infrared fluorophores by first-principle tools
Date Issued
2018
Access level
metadata only access
Resource Type
journal article
Author(s)
Azarias C.
Navizet I.
Fleurat-Lessard P.
Romieu A.
Le Guennic B.
Richard J.A.
Jacquemin D.
Université de Bourgogne
Publisher(s)
Royal Society of Chemistry
Abstract
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 nor-dihydroxanthene (DHX)-hemicyanine fused dyes. First we compare the theoretical and experimental 0-0 energies for a set of 14 known synthetic compounds and show that a remarkable agreement between theory and experiment is obtained when a suitable environmental model is selected. In addition, we obtain vibrationally-resolved spectra for several compounds and theory also accurately reproduces the experimental band shapes. We show that the electronic transitions in nor-DHX-based fluorophores are associated with small variations of the dipole moments but large oscillator strengths. Using various chemical strategies, we design a series of compounds with red-shifted 0-0 energies.
Start page
12120
End page
12128
Volume
20
Issue
17
Language
English
OCDE Knowledge area
Química física
Scopus EID
2-s2.0-85046659356
PubMed ID
Source
Physical Chemistry Chemical Physics
ISSN of the container
14639076
Sponsor(s)
C. A. and D. J. are indebted to the ANR for the EMA grant supporting C. A.’s thesis. A. R. and J. A. R. are indebted to the PHC Merlion program (grant 5.04.15) for supporting their collaboration. A. R. acknowledges Institut Universitaire de France (IUF) and the Burgundy region (‘‘FABER’’ programme, PARI Action 6, SSTIC 6 ‘‘Imagerie, instrumentation, chimie et applications biomédicales’’) for their financial support. J. A. R. acknowledges ICES, A*STAR (Singapore) for financial support. This research used the resources of: (1) the GENCI-CINES/IDRIS (A0020805117), (2) CCIPL (Centre de Calcul Intensif des Pays de Loire) and (3) a local Troy cluster.
Sources of information: Directorio de Producción Científica Scopus