Ultrafast Computational Screening of Molecules with Inverted Singlet-Triplet Energy Gaps Using the Pariser-Parr-Pople Semiempirical Quantum Chemistry Method
Artikel i vetenskaplig tidskrift, 2024

Molecules with an inverted energy gap between their first singlet and triplet excited states have promising applications in the next generation of organic light-emitting diode (OLED) materials. Unfortunately, such molecules are rare, and only a handful of examples are currently known. High-throughput virtual screening could assist in finding novel classes of these molecules, but current efforts are hampered by the high computational cost of the required quantum chemical methods. We present a method based on the semiempirical Pariser-Parr-Pople theory augmented by perturbation theory and show that it reproduces inverted gaps at a fraction of the cost of currently employed excited-state calculations. Our study paves the way for ultrahigh-throughput virtual screening and inverse design to accelerate the discovery and development of this new generation of OLED materials.

Oscillation

Molecules

Mathematical methods

Quantum mechanics

Energy

Författare

Kjell Jorner

University of Toronto

Eidgenössische Technische Hochschule Zürich (ETH)

Chalmers, Kemi och kemiteknik, Kemi och biokemi

Robert Pollice

University of Toronto

Rijksuniversiteit Groningen

Cyrille Lavigne

University of Toronto

Alán Aspuru-Guzik

Canadian Institute for Advanced Research

Vector Institute

University of Toronto

Journal of Physical Chemistry A

1089-5639 (ISSN) 1520-5215 (eISSN)

Vol. 128 12 2445-2456

Omvänd design av molekyler och reaktioner

Vetenskapsrådet (VR) (2020-00314), 2021-01-01 -- 2023-12-31.

Ämneskategorier

Teoretisk kemi

DOI

10.1021/acs.jpca.3c06357

Mer information

Senast uppdaterat

2024-04-15