A theoretical study on application of BN/CC isosterism to modify topology of coronene aromaticity and HOMO–LUMO energy gaps
Abstract
A gradual replacement of peripheral CC bonds of coronene with BN ones can isolate aromatic carbocyclic subunits that dominate frontier orbital shapes and energies, thus enabling their modulation.
Integrity signals
Registry
Cites
Statistics
Claims the paper makes
Claims other papers make about this one
Each is checked against this paper’s own text: does it say what the citing paper says it does?
The change in electron delocalization at the molecular perimeter of coronene is well described by FLU and EDDB, but the reduced aromaticity of individual BN rings is more difficult to describe.
“The change in electron delocalization at the molecular perimeter is well described by FLU and EDDB (black color), but the reduced aromaticity of the individual BN rings, with small differences between them, is more difficult to describe (red color).”
From Aromaticity and Antiaromaticity: How to Define Them (2025) · cites this paper as [116]
PDI, FLU, and EDDB were found to agree well about the aromaticity of the outer benzene-like subunits of coronene, which are the most aromatic.
“All three indices were found to agree well about the aromaticity of the outer benzene-like subunits, which are the most aromatic (blue color in the graphs).”
From Aromaticity and Antiaromaticity: How to Define Them (2025) · cites this paper as [116]
When the outlier point (the central ring of coronene) is excluded from correlations, the R2 values increase to 0.9989 (PDI/FLU), 0.9364 (EDDB/FLU), and 0.9230 (EDDB/PDI).
“When it is excluded from the correlations, the R 2 values increase to 0.9989 (PDI/FLU), 0.9364 (EDDB/FLU), and 0.9230 (EDDB/PDI).”
From Aromaticity and Antiaromaticity: How to Define Them (2025) · cites this paper as [116]
Coronene has six equally aromatic outer rings and a less aromatic central ring, based on electronic and structural criteria for aromaticity.
“Coronene (Figure 12a), mentioned above, has six equally aromatic outer rings and a less aromatic central ring, which are conclusions based on electronic and structural criteria for aromaticity [116,174].”
From Aromaticity and Antiaromaticity: How to Define Them (2025) · cites this paper as [116]
Cites
Poater, J., Fradera, X., Duran, M., & Solà, M. (2003) · Chemistry – A European Journal · doi:10.1002/chem.200390041 · Cited by 449 · see citing works
Flagged first, then by citations
Cited by
Sorted by citations
Aromaticity and Antiaromaticity: How to Define Them
Baranac-Stojanović, M. (2025) · Chemistry · doi:10.3390/chemistry7040127 · Cited by 14 · see citing works
Self-citation
- Authors
- Baranac-Stojanović, M., Stojanović, M., & Aleksić, J.
- Affiliations
- University of Belgrade - Faculty of Chemistry, Studentski trg 12-16, P.O. Box 158, 11000 Belgrade, Serbia
- University of Belgrade (RS)
- Venue
- New Journal of Chemistry
- Publisher
- Royal Society of Chemistry (RSC)
- Published
- 2024
- Volume
- 48
- Issue
- 32
- Pages
- 14277-14291
- ISSN
- 0398-9836 (ISSN-L)
- 1144-0546
- 1369-9261
- OpenAlex
- W4400889454
- Cited by
- 5
- References
- 1
- Citations by year
- 2025: 4 · 2024: 1
- FWCI
- 0.72
- Type
- journal article
- Language
- en
- Open access
- closed
- Locations
- New Journal of Chemistry (publishedVersion)
- CER (University of Belgrade, Institute of Chemistry, Technology and Metallurgy) (submittedVersion)
- Topics
- Physical Sciences › Chemistry › Organic Chemistry › Synthesis and Properties of Aromatic Compounds
- Physical Sciences › Materials Science › Materials Chemistry › Boron and Carbon Nanomaterials Research
- Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
- Keywords
- coronene, aromaticity, HOMO-LUMO gap, frontier molecular orbitals, boron nitride, molecular topology
About these checks
Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.
Statistics and arithmetic are recomputed, not judged.
Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.
What counts as a claim ›How we measure confidence ›How we check this ›
Are you an author, or do you see a problem with this page? Request a review
