Accurate Vertical Excitation Energies of BODIPY/Aza-BODIPY Derivatives from Excited-State Mean-Field Calculations.
Journal
The journal of physical chemistry. A
ISSN: 1520-5215
Titre abrégé: J Phys Chem A
Pays: United States
ID NLM: 9890903
Informations de publication
Date de publication:
13 Oct 2022
13 Oct 2022
Historique:
pubmed:
30
9
2022
medline:
30
9
2022
entrez:
29
9
2022
Statut:
ppublish
Résumé
We report a benchmark study of vertical excitation energies and oscillator strengths for the HOMO → LUMO transitions of 17 boron-dipyrromethene (BODIPY) structures, showing a large variety of ring sizes and substituents. Results obtained at the time-dependent density functional theory (TDDFT) and at the delta-self-consistent-field (ΔSCF) by using 13 different exchange correlation kernels (within LDA, GGA, hybrid, and range-separated approximations) are benchmarked against the experimental excitation energies when available. It is found that the time-independent ΔSCF DFT method, when used in combination with hybrid PBE0 and B3LYP functionals, largely outperforms TDDFT and can be quite competitive, in terms of accuracy, with computationally more costly wave function based methods such as CC2 and CASPT2.
Identifiants
pubmed: 36173265
doi: 10.1021/acs.jpca.2c04473
pmc: PMC9574914
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
7137-7146Références
Nanomaterials (Basel). 2022 May 09;12(9):
pubmed: 35564319
J Chem Theory Comput. 2014 Aug 12;10(8):3299-307
pubmed: 26588299
Phys Rev B Condens Matter. 1988 Jan 15;37(2):785-789
pubmed: 9944570
J Comput Chem. 2021 Jan 30;42(3):144-155
pubmed: 33103817
J Chem Theory Comput. 2015 Jun 9;11(6):2619-32
pubmed: 26575559
J Chem Theory Comput. 2020 Jan 14;16(1):564-575
pubmed: 31765141
Phys Rev A Gen Phys. 1988 Sep 15;38(6):3098-3100
pubmed: 9900728
Acc Chem Res. 2015 Mar 17;48(3):530-7
pubmed: 25710687
J Am Chem Soc. 2007 Mar 28;129(12):3524-6
pubmed: 17335209
Acc Chem Res. 2012 Nov 20;45(11):1844-53
pubmed: 22515199
J Phys Chem A. 2011 Dec 8;115(48):14034-9
pubmed: 22017189
Chem Soc Rev. 2013 Jan 21;42(2):622-61
pubmed: 23093107
Spectrochim Acta A Mol Biomol Spectrosc. 2015 Mar 5;138:623-7
pubmed: 25541400
Bioorg Med Chem. 2013 May 15;21(10):2715-9
pubmed: 23583692
Phys Chem Chem Phys. 2021 Oct 27;23(41):23517-23525
pubmed: 34642728
J Chem Phys. 2009 Feb 7;130(5):054112
pubmed: 19206963
Molecules. 2021 Mar 22;26(6):
pubmed: 33810021
Chem Rev. 2007 Nov;107(11):4891-932
pubmed: 17924696
Phys Rev A. 1994 Apr;49(4):2421-2431
pubmed: 9910514
J Chem Theory Comput. 2014 Oct 14;10(10):4548-56
pubmed: 26588148
J Chem Theory Comput. 2020 Mar 10;16(3):1699-1710
pubmed: 32017554
Phys Rev B Condens Matter. 1986 Jun 15;33(12):8800-8802
pubmed: 9938293
J Chem Phys. 2004 Feb 1;120(5):2105-9
pubmed: 15268348
J Chem Phys. 2019 Oct 7;151(13):134306
pubmed: 31594342
J Chem Phys. 2008 Feb 28;128(8):084106
pubmed: 18315032
J Am Chem Soc. 2005 Sep 7;127(35):12162-3
pubmed: 16131160
Chem Soc Rev. 2012 Feb 7;41(3):1130-72
pubmed: 21796324
Chem Commun (Camb). 2009 Apr 7;(13):1673-5
pubmed: 19294258
J Org Chem. 2014 Feb 21;79(4):1830-5
pubmed: 24476041
J Chem Phys. 2021 Mar 28;154(12):124106
pubmed: 33810673
J Phys Chem A. 2013 Aug 15;117(32):7378-92
pubmed: 23590595
J Chem Theory Comput. 2012 May 8;8(5):1515-31
pubmed: 26593646
Chem Soc Rev. 2013 Jan 7;42(1):77-88
pubmed: 23014776
J Chem Phys. 2009 Apr 21;130(15):154102
pubmed: 19388731
Phys Chem Chem Phys. 2012 Jan 7;14(1):157-64
pubmed: 22068264
Phys Rev Lett. 1996 Oct 28;77(18):3865-3868
pubmed: 10062328
Inorg Chem. 2010 Jun 7;49(11):4881-94
pubmed: 20420417
Org Lett. 2011 Jan 7;13(1):22-5
pubmed: 21128642
J Am Chem Soc. 2004 Sep 1;126(34):10619-31
pubmed: 15327320
Chem Commun (Camb). 2002 Sep 7;(17):1862-3
pubmed: 12271646
Chempluschem. 2020 May;85(5):948-957
pubmed: 32401421
J Chem Theory Comput. 2018 Aug 14;14(8):4291-4297
pubmed: 29874458
ACS Appl Mater Interfaces. 2020 Jun 17;12(24):26914-26925
pubmed: 32463220
J Am Chem Soc. 2004 Mar 31;126(12):4007-16
pubmed: 15038755
Chem Sci. 2017 May 1;8(5):3789-3798
pubmed: 28580111
J Phys Chem B. 2005 Aug 18;109(32):15368-75
pubmed: 16852949
J Chem Phys. 2018 Apr 14;148(14):144103
pubmed: 29655334
J Chem Theory Comput. 2012 Mar 13;8(3):901-7
pubmed: 26593352