Computational study of ground-state properties of μ2 -bridged group 14 porphyrinic sandwich complexes
© 2022 The Authors. Journal of Computational Chemistry published by Wiley Periodicals LLC..
The structural properties of μ2 -bridged porphyrinic double-decker complexes are investigated and the influence of various ligands, metals, substituents, and bridging atoms on the dominant structural motif is elucidated. A variety of quantum chemical methods including semiempirical (SQM) methods and density functional theory (DFT) is assessed for the calculation of ecliptic and staggered conformational energies. Local coupled cluster (DLPNO-CCSD(T1)) data are generated for reference. The r2 SCAN-3c composite scheme as well as the B2PLYP-D4/def2-QZVPP approach are identified as reliable methods. Energy decomposition analyses (EDA) and localized molecular orbital analyses (LMO) are used to investigate the bonding situation and the nature of the inter-ligand interaction energy underlining the crucial role of attractive London dispersion interactions. Targeted modification of the bridging atom, e.g., by replacing O2- by S2- is shown to drastically change the major structural features of the investigated complexes. Further, the influence of different substituents of varying size at the phthalocyanine ligand regarding the dominant conformation is described.
| Medienart: |
E-Artikel |
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| Erscheinungsjahr: |
2023 |
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| Erschienen: |
2023 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:44 |
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| Enthalten in: |
Journal of computational chemistry - 44(2023), 3 vom: 30. Jan., Seite 229-239 |
| Sprache: |
Englisch |
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| Beteiligte Personen: |
Kohn, Julia [VerfasserIn] |
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| Links: |
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| Themen: |
Density functional theory |
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| Anmerkungen: |
Date Completed 30.12.2022 Date Revised 03.01.2023 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
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| doi: |
10.1002/jcc.26870 |
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| funding: |
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| Förderinstitution / Projekttitel: |
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| PPN (Katalog-ID): |
NLM339999470 |
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| 500 | |a published: Print-Electronic | ||
| 500 | |a Citation Status PubMed-not-MEDLINE | ||
| 520 | |a © 2022 The Authors. Journal of Computational Chemistry published by Wiley Periodicals LLC. | ||
| 520 | |a The structural properties of μ2 -bridged porphyrinic double-decker complexes are investigated and the influence of various ligands, metals, substituents, and bridging atoms on the dominant structural motif is elucidated. A variety of quantum chemical methods including semiempirical (SQM) methods and density functional theory (DFT) is assessed for the calculation of ecliptic and staggered conformational energies. Local coupled cluster (DLPNO-CCSD(T1)) data are generated for reference. The r2 SCAN-3c composite scheme as well as the B2PLYP-D4/def2-QZVPP approach are identified as reliable methods. Energy decomposition analyses (EDA) and localized molecular orbital analyses (LMO) are used to investigate the bonding situation and the nature of the inter-ligand interaction energy underlining the crucial role of attractive London dispersion interactions. Targeted modification of the bridging atom, e.g., by replacing O2- by S2- is shown to drastically change the major structural features of the investigated complexes. Further, the influence of different substituents of varying size at the phthalocyanine ligand regarding the dominant conformation is described | ||
| 650 | 4 | |a Journal Article | |
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| 650 | 4 | |a density functional theory | |
| 650 | 4 | |a energy decomposition | |
| 650 | 4 | |a phthalocyanines | |
| 650 | 4 | |a sandwich complexes | |
| 700 | 1 | |a Bursch, Markus |e verfasserin |4 aut | |
| 700 | 1 | |a Hansen, Andreas |e verfasserin |4 aut | |
| 700 | 1 | |a Grimme, Stefan |e verfasserin |4 aut | |
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