Canonical orbital contributions to the magnetic fields induced by global and local diatropic and paratropic ring currents
Open accessAbstract
The induced magnetic field (IMF) of naphthalene, biphenyl, biphenylene, benzocyclobutadiene, and pentalene is dissected to contributions from the total π system, canonical π‐molecular orbitals (CMO), and HOMO→π* excitations, to evaluate and interpret relative global and local diatropicity and paratropicity. Maps of the IMF of the total π system reveal its relative strength and topology that corresponds to global and local diatropic and paratropic ring currents. The total π magnetic response is determined by this of canonical HOMOs and particularly by paratropic contributions of rotational excitations from HOMOs to unoccupied π* orbitals. Low energy excitations and similar nodal structure of HOMO and π* induce strong paratropic fields that dominate on antiaromatic rings. High energy excitations and different nodal structures lead to weak paratropic contributions of canonical HOMOs, which are overwhelmed by diatropic response of lower energy canonical orbitals in aromatic rings. CMO‐IMF analysis is found in agreement with ring current analysis. © 2017 Wiley Periodicals, Inc.
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Lower energy valence orbitals induce a diatropic response, whereas the highest occupied orbitals dictate the overall magnetic response.
“Dissection of the induced magnetic field to CMO contributions reveals that lower energy valence orbitals induce a diatropic response, whereas the highest occupied orbitals dictate the overall magnetic response.43,44”
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 [44]
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 [44]
Cites
The Induced Magnetic Field in Cyclic Molecules
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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., Papadopoulos, A. G., Nikopoulos, T. A., Muñoz‐Castro, A., & Sigalas, M. P.
- Affiliations
- Aristotle University of Thessaloniki (GR)
- Laboratorio de Química Inorgánica y Materiales Moleculares Universidad Autonoma de Chile El Llano Subercaseaux Santiago 2801 Chile
- Corresponding author
- Charistos, Nickolas D.
- Sigalas, Michael P.
- Venue
- Journal of Computational Chemistry
- Publisher
- Wiley
- Published
- 2017-08-18
- Volume
- 38
- Issue
- 30
- Pages
- 2594-2604
- ISSN
- 0192-8651 (ISSN-L)
- 1096-987X
- OpenAlex
- W2747584487
- Cited by
- 22
- References
- 3
- Citations by year
- 2026: 1 · 2025: 2 · 2024: 2 · 2023: 2 · 2022: 2 · 2021: 2 · 2020: 3 · 2019: 4 · 2018: 3 · 2017: 1
- FWCI
- 1.26
- Type
- journal article
- Language
- en
- Open access
- green
- americanae.aecid.es
- Licence
- Locations
- Journal of Computational Chemistry (publishedVersion)
- PubMed (publishedVersion)
- Americanae (AECID Library) (submittedVersion, cc-by-nc-nd)
- LA Referencia (Red Federada de Repositorios Institucionales de Publicaciones Científicas) (submittedVersion, cc-by-nc-nd)
- Topics
- Physical Sciences › Chemistry › Organic Chemistry › Synthesis and Properties of Aromatic Compounds
- Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
- Physical Sciences › Chemistry › Spectroscopy › Molecular spectroscopy and chirality
- Keywords
- induced magnetic field, diatropic ring current, paratropic ring current, naphthalene, biphenyl, biphenylene, benzocyclobutadiene, pentalene, antiaromaticity, aromaticity, nodal structure
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