2021
DOI: 10.33774/chemrxiv-2021-v43pt
|View full text |Cite
Preprint
|
Sign up to set email alerts
|

A Computational Protocol to Calculate the Phosphorescence Energy of Pt (II) Complexes: Is the lowest triplet excited state always involved in emission? A Comprehensive Benchmark Study

Abstract: The reliable calculation of the phosphorescence energies of phosphor materials is at the core of designing efficient phosphorescent organic light-emitting diodes (PhOLEDs). Therefore, it is of paramount importance to have a robust computational protocol to perform those calculations in a black-box manner. In this work, we use Domain Based Local Pair Natural Orbital Coupled Cluster theory with single, double and perturbative triple excitation (DLPNO-CCSD(T)) calculations to attain the phosphorescence energies o… Show more

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...

Citation Types

0
0
0

Publication Types

Select...

Relationship

0
0

Authors

Journals

citations
Cited by 0 publications
references
References 65 publications
0
0
0
Order By: Relevance

No citations

Set email alert for when this publication receives citations?