Role of Spin Polarization and Dynamic Correlation in Singlet-Triplet Gap Inversion of Heptazine Derivatives.
Journal
Journal of chemical theory and computation
ISSN: 1549-9626
Titre abrégé: J Chem Theory Comput
Pays: United States
ID NLM: 101232704
Informations de publication
Date de publication:
14 Nov 2023
14 Nov 2023
Historique:
medline:
21
10
2023
pubmed:
21
10
2023
entrez:
21
10
2023
Statut:
ppublish
Résumé
The new generation of proposed light-emitting molecules for organic light-emitting diodes (OLEDs) has raised considerable research interest due to its exceptional feature─a negative singlet-triplet (ST) gap violating Hund's multiplicity rule in the excited S
Identifiants
pubmed: 37864544
doi: 10.1021/acs.jctc.3c00781
pmc: PMC10653106
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
7606-7616Références
J Phys Chem A. 2021 Jan 21;125(2):513-522
pubmed: 33401898
J Phys Chem Lett. 2019 Sep 19;10(18):5674-5679
pubmed: 31483656
J Chem Phys. 2020 May 14;152(18):184102
pubmed: 32414274
Phys Chem Chem Phys. 2022 Aug 10;24(31):18713-18721
pubmed: 35899835
Adv Mater. 2021 Mar;33(9):e2005630
pubmed: 33458866
Phys Rev A Gen Phys. 1988 Sep 15;38(6):3098-3100
pubmed: 9900728
Phys Rev Lett. 2018 Jan 5;120(1):013001
pubmed: 29350961
Nature. 2012 Dec 13;492(7428):234-8
pubmed: 23235877
J Phys Chem Lett. 2021 Jul 29;12(29):6852-6860
pubmed: 34279950
J Chem Phys. 2012 Sep 7;137(9):094112
pubmed: 22957560
J Chem Theory Comput. 2021 Dec 14;17(12):7575-7585
pubmed: 34762423
J Phys Chem A. 2019 Sep 26;123(38):8099-8108
pubmed: 31466450
J Chem Phys. 2010 Apr 28;132(16):164115
pubmed: 20441266
Nat Commun. 2014 May 30;5:4016
pubmed: 24874292
Adv Mater. 2013 Jun 25;25(24):3319-23
pubmed: 23670919
J Phys Chem Lett. 2022 May 26;13(20):4570-4578
pubmed: 35580342
Nature. 2022 Sep;609(7927):502-506
pubmed: 36104553
Sci Adv. 2017 May 10;3(5):e1603282
pubmed: 28508081
Phys Rev B Condens Matter. 1988 Jan 15;37(2):785-789
pubmed: 9944570
J Chem Theory Comput. 2018 Jul 10;14(7):3493-3503
pubmed: 29787257
Front Chem. 2023 Jul 27;11:1239604
pubmed: 37577065
J Phys Chem A. 2020 May 14;124(19):3698-3710
pubmed: 32315528
Chemphyschem. 2021 Mar 17;22(6):553-560
pubmed: 33325598
J Chem Phys. 2018 Nov 28;149(20):204101
pubmed: 30501241
J Phys Chem Lett. 2019 Aug 15;10(16):4668-4674
pubmed: 31356083
J Phys Chem A. 2022 Mar 3;126(8):1378-1385
pubmed: 35147428
J Phys Chem Lett. 2018 Sep 20;9(18):5534-5538
pubmed: 30192553
Phys Chem Chem Phys. 2021 Jun 16;23(23):12968-12975
pubmed: 34059871
Chem Commun (Camb). 2014 Jun 11;50(46):6174-6
pubmed: 24781875
J Chem Phys. 2023 Feb 7;158(5):054105
pubmed: 36754817