Benchmark Study on the Triplet Excited-State Geometries and Phosphorescence Energies of Heterocyclic Compounds: Comparison Between TD-PBE0 and SAC-CI-Reference-Cited by-同舟云学术

Benchmark Study on the Triplet Excited-State Geometries and Phosphorescence Energies of Heterocyclic Compounds: Comparison Between TD-PBE0 and SAC-CI

Published:2014-06-25 Issue:9 Volume:10 Page:3969-3979
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Bousquet Diane¹,Fukuda Ryoichi²³,Jacquemin Denis⁴⁵,Ciofini Ilaria¹,Adamo Carlo¹⁵,Ehara Masahiro²³

Affiliation:

1. LECIME, Laboratoire d′Electrochimie, Chimie des Interfaces et Modélisation pour l′Energie, UMR 7575 CNRS, Ecole Nationale Supérieure de Chimie de Paris, Chimie ParisTech, 11 rue P. et M. Curie, 75231 Paris Cedex 05, France

2. Institute for Molecular Science and Research Center for Computational Science, 38 Nishigo-naka, Myodaiji, Okazaki, 444-8585, Japan

3. Elements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University, Nishikyo-ku, Kyoto 615-8520, Japan

4. CEISAM, UMR CNRS 6230, BP 92208, Université de Nantes, 2 Rue de la Houssinière, 44322 Nantes, France

5. Institut Universitaire de France, 103 Boulevard Saint Michel, F-75005 Paris, France

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct5003797

Reference72 articles.

1. Excitonic singlet-triplet ratio in a semiconducting organic thin film

2. Coordination complexes exhibiting room-temperature phosphorescence: Evaluation of their suitability as triplet emitters in organic light emitting diodes

3. Photon upconversion based on sensitized triplet–triplet annihilation

4. Singlet Fission

5. Benchmarks for electronically excited states: Time-dependent density functional theory and density functional theory based multireference configuration interaction

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