Can domain-based local pair natural orbitals approaches accurately predict phosphorescence energies?-Reference-Cited by-同舟云学术

Can domain-based local pair natural orbitals approaches accurately predict phosphorescence energies?

Published:2022 Issue:23 Volume:24 Page:14228-14241
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Bruno Giovanna¹^ORCID,de Souza Bernardo²,Neese Frank³,Bistoni Giovanni³⁴^ORCID

Affiliation:

1. Dipartimento di Chimica, Università degli Studi di Milano, via Golgi 19, 20133 Milano, Italy

2. FAccTs GmbH, Köln, Germany

3. Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, D-45470 Mülheim an der Ruhr, Germany

4. Dipartimento di Chimica, Biologia e Biotecnologie, Università di Perugia, Perugia, Italy

Abstract

A DLPNO-CCSD(T)-based protocol allows the accurate calculation of phosphorescence energies for aromatic compounds. The figure shows the computed and experimental spectra for a carbazolyl dicyanobenzene photocatalyst.

Funder

Max-Planck-Gesellschaft

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2022/CP/D2CP01623K

Reference112 articles.

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2. The absorption spectra of some aromatic compounds

3. Electronic properties of aromatic hydrocarbons. IV. Photo-electric effects

4. E.Clar , The Electrical Conductivity of Aromatic Hydrocarbons , Berlin, Heidelberg : Springer Berlin Heidelberg , 1964 , pp. 118–118

5. Metal-Insulator Transition and Antiferromagnetism in a One-Dimensional Organic Solid

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