ArticleScientific reports2018
Isocorroles as Homoaromatic NIR-Absorbing Chromophores: A First Quantum Chemical Study.
Article in Scientific reports, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
What it found
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Who cites it
12 citing papers in PubMed.
- Doubly Stereogenic Sandwich Frameworks: Diastereomeric Metallobiscorroles.Inorganic chemistry · 2025Article
- Dicarbonyl[10,10-dimethyl-5,15-bis(pentafluorophenyl)biladiene]ruthenium(II): discovery of the first ruthenium tetrapyrrole cis-dicarbonyl complex by X-ray and electron diffraction.Acta crystallographica. Section C, Structural chemistry · 2024Article
- Electronic Structure of Metallophlorins: Lessons from Iridium and Gold Phlorin Derivatives.Inorganic chemistry · 2024Article
- Transition-Metal Isocorroles as Singlet Oxygen Sensitizers.Inorganic chemistry · 2023Article
- Isocorrole-Loaded Polymer Nanoparticles for Photothermal Therapy under 980 nm Light Excitation.ACS omega · 2022Article
- The Hyperporphyrin Concept: A Contemporary Perspective.JACS Au · 2022Review
- Ligand-Centered Triplet Diradical Supported by a Binuclear Palladium(II) Dipyrrindione.Inorganic chemistry · 2021Article
- Fine-Tuning of Nonlinear Optical Contrasts of Hexaphyrin-Based Molecular Switches Using Inverse Design.Frontiers in chemistry · 2021Article
- Synthesis, Redox, and Spectroscopic Properties of Pd(II) 10,10-Dimethylisocorrole Complexes Prepared via Bromination of Dimethylbiladiene Oligotetrapyrroles.Inorganic chemistry · 2020Article
- A Leopard Cannot Change Its Spots: Unexpected Products from the Vilsmeier Reaction on 5,10,15-Tritolylcorrole.Molecules (Basel, Switzerland) · 2020Article
- Norcorrole as a Delocalized, Antiaromatic System.Scientific reports · 2019Article
- Magnetic Diversity in Heteroisocorroles: Aromatic Pathways in 10-Heteroatom-Substituted Isocorroles.ACS omega · 2018Article
Corrections and comments
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Authors and funding
4 authors.
Funding
Abstract
Density functional theory calculations of magnetically induced current densities have revealed high diatropic ring currents in unsubstituted isocorrole consistent with homoaromatic character. An examination of the Kohn-Sham molecular orbitals showed clear evidence of homoconjugative interactions in four occupied π-type molecular orbitals as well as in the LUMO. Remarkably, substituents at the saturated meso position were found to exert a dramatic influence on the overall current density pattern. Thus, whereas bis(trimethylsilyl)-substitution strongly enhanced the peripheral diatropic current (consistent with enhanced homoaromaticity), difluoro-substitution engendered a strong, net paratropic current (consistent with antihomoaromaticity). In this respect, isocorroles stand in sharp contrast to benzenoid aromatics, for which substituents typically exert a small influence on the current density distribution.
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Registered trials
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