Finding the optimal exchange–correlation functional to describe the excited state properties of push–pull organic dyes designed for thermally activated delayed fluorescence-Reference-Cited by-同舟云学术

Finding the optimal exchange–correlation functional to describe the excited state properties of push–pull organic dyes designed for thermally activated delayed fluorescence

Published:2020 Issue:28 Volume:22 Page:16387-16399
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Cardeynaels Tom¹²³⁴⁵^ORCID,Paredis Simon⁶⁷⁸⁹¹⁰,Deckers Jasper⁶⁷⁸⁹¹⁰^ORCID,Brebels Sonny⁶⁷⁸⁹¹⁰,Vanderzande Dirk⁶⁷⁸⁹¹⁰^ORCID,Maes Wouter⁶⁷⁸⁹¹⁰^ORCID,Champagne Benoît¹²³⁴⁵^ORCID

Affiliation:

1. University of Namur

2. Laboratory of Theoretical Chemistry

3. Theoretical and Structural Physical Chemistry Unit

4. Namur Institute of Structured Matter

5. 5000 Namur

6. Hasselt University

7. Institute for Materials Research (IMO-IMOMEC)

8. Design & Synthesis of Organic Semiconductors (DSOS)

9. 3590 Diepenbeek

10. Belgium

Abstract

In view of designing organic dyes for TADF, TD-DFT calculations are performed on 10 prototypical donor-acceptor compounds and are benchmarked against riCC2 calculations, demonstrating that modified range-separated hybrids perform best.

Funder

Universiteit Hasselt

Université de Namur

Fonds Wetenschappelijk Onderzoek

Fonds De La Recherche Scientifique - FNRS

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2020/CP/D0CP02409K

Reference61 articles.