Double aromaticity of the B 40 fullerene: induced magnetic field analysis of π and σ delocalization in the boron cavernous structure
Abstract
B 40 enables the formation of a strong long range shielding response under different orientations, characterizing the spherical aromatic nature of the cavernous D 2d structure, which was dissected to contributions from π, σ and core electrons.
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The CMO-IMF method allows through-space visualization of shielding and deshielding cones induced by different sets of orbitals, as well as from each CMO.
“by means of canonical orbital contributions to the induced magnetic field (CMO-IMF) that allows the through-space visualization of shielding and deshielding cones induced by different sets of orbitals, as well as from each CMO.[43][44][45][46]”
From Induced magnetic field in sp-hybridized carbon rings: analysis of double aromaticity and antiaromaticity in cyclo[2 <i>N</i> ]carbon allotropes (2020) · cites this paper as [45]
Cites
The Induced Magnetic Field in Cyclic Molecules
Merino, G., Heine, T., & Seifert, G. (2004) · Chemistry – A European Journal · doi:10.1002/chem.200400457 · Cited by 340 · see citing works
Islas, R., Heine, T., & Merino, G. (2012) · Accounts of Chemical Research · doi:10.1021/ar200117a · Cited by 299 · see citing works
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Charistos, N. D., & Muñoz-Castro, A. (2020) · Physical Chemistry Chemical Physics · doi:10.1039/d0cp01252a · Cited by 88 · see citing works
Self-citation
- Authors
- Charistos, N. D., & Muñoz-Castro, A.
- Affiliations
- Aristotle University of Thessaloniki (GR)
- Universidad Autónoma de Chile (CL)
- Corresponding author
- Charistos, Nickolas D.
- Muñoz-Castro, Alvaro
- Venue
- Physical Chemistry Chemical Physics
- Publisher
- Royal Society of Chemistry (RSC)
- Published
- 2019
- Volume
- 21
- Issue
- 36
- Pages
- 20232-20238
- ISSN
- 1463-9076 (ISSN-L)
- 1463-9084
- OpenAlex
- W2969338072
- Cited by
- 15
- References
- 2
- Citations by year
- 2025: 2 · 2024: 1 · 2023: 2 · 2022: 5 · 2021: 2 · 2020: 3
- FWCI
- 0.98
- Type
- journal article
- Language
- en
- Open access
- closed
- Locations
- Physical Chemistry Chemical Physics (publishedVersion)
- PubMed (publishedVersion)
- Funders
- Fondo Nacional de Desarrollo Científico y Tecnológico (1180683)
- Topics
- Physical Sciences › Chemistry › Organic Chemistry › Synthesis and Properties of Aromatic Compounds
- Health Sciences › Medicine › Radiology, Nuclear Medicine and Imaging › Boron Compounds in Chemistry
- Physical Sciences › Materials Science › Materials Chemistry › Boron and Carbon Nanomaterials Research
- Keywords
- double aromaticity, induced magnetic field, π-electron delocalization, D2d symmetry, diatropic currents, rotational excitation, electronic structure
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Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.
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