peri-Acenoacene molecules: tuning of the singlet and triplet excitation energies by modifying their radical character-Reference-Cited by-同舟云学术

peri-Acenoacene molecules: tuning of the singlet and triplet excitation energies by modifying their radical character

Published:2021 Issue:41 Volume:23 Page:24016-24028
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Omist A.¹,Ricci G.²^ORCID,Derradji A.¹^ORCID,Pérez-Jiménez A. J.¹^ORCID,San-Fabián E.¹^ORCID,Olivier Y.²^ORCID,Sancho-García J. C.¹^ORCID

Affiliation:

1. Department of Physical Chemistry, University of Alicante, E-03080 Alicante, Spain

2. Unité de Chimie Physique Théorique et Structurale & Laboratoire de Physique du Solid, Namur Institute of Structured Matter, Université de Namur, B-5000 Namur, Belgium

Abstract

Can open-shell peri-acenoacenes act as OLED emitters? A study using FT-DFT, TD-DFT, SF-TD-DFT, CIS, CIS(D), SCS-CC2, SA-CASSCF, and SC-NEVPT2 methods.

Funder

Fonds pour la Formation à la Recherche dans l’Industrie et dans l’Agriculture

Ministerio de Ciencia e Innovación

Fonds De La Recherche Scientifique - FNRS

Ministère de l'Enseignement Supérieur et de la Recherche Scientifique

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2021/CP/D1CP03232A

Reference90 articles.