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Counter‐Rotating Spin‐Polarised Ring Currents in Odd‐Electron Carbocycles

We propose a molecular‐orbital model to explain how majority and minority spins in odd‐π‐electron carbocycles sustain counter‐rotating magnetic‐field‐induced ring currents. The model is based on the ipsocentric approach to magnetic response, in which ring currents are dominated by frontier‐orbital c... Full description

Journal Title: Chemistry – A European Journal 28 January 2013, Vol.19(5), pp.1740-1746
Main Author: Soncini, Alessandro
Other Authors: Fowler, Patrick W.
Format: Electronic Article Electronic Article
Language: English
Subjects:
ID: ISSN: 0947-6539 ; E-ISSN: 1521-3765 ; DOI: 10.1002/chem.201202572
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recordid: wj10.1002/chem.201202572
title: Counter‐Rotating Spin‐Polarised Ring Currents in Odd‐Electron Carbocycles
format: Article
creator:
  • Soncini, Alessandro
  • Fowler, Patrick W.
subjects:
  • Annulenes
  • Aromaticity
  • Magnetic Response
  • Open‐Shell Ionic Carbocycles
  • Radicals
  • Ring Current
ispartof: Chemistry – A European Journal, 28 January 2013, Vol.19(5), pp.1740-1746
description: We propose a molecular‐orbital model to explain how majority and minority spins in odd‐π‐electron carbocycles sustain counter‐rotating magnetic‐field‐induced ring currents. The model is based on the ipsocentric approach to magnetic response, in which ring currents are dominated by frontier‐orbital contributions obeying angular‐momentum selection rules. Coupled unrestricted Hartree–Fock ab initio calculations of the ring‐current responses for singly charged benzene and planarised cyclo‐octatetraene ions confirm the predictions of the qualitative model, and are consistent with correlated MP2 spin‐polarised current calculations. Orbital ring currents from π electrons of opposite spin are opposed in odd‐electron systems, but reinforce in even‐electron systems (see figure).
language: eng
source:
identifier: ISSN: 0947-6539 ; E-ISSN: 1521-3765 ; DOI: 10.1002/chem.201202572
fulltext: fulltext
issn:
  • 0947-6539
  • 09476539
  • 1521-3765
  • 15213765
url: Link


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subjectAnnulenes ; Aromaticity ; Magnetic Response ; Open‐Shell Ionic Carbocycles ; Radicals ; Ring Current
descriptionWe propose a molecular‐orbital model to explain how majority and minority spins in odd‐π‐electron carbocycles sustain counter‐rotating magnetic‐field‐induced ring currents. The model is based on the ipsocentric approach to magnetic response, in which ring currents are dominated by frontier‐orbital contributions obeying angular‐momentum selection rules. Coupled unrestricted Hartree–Fock ab initio calculations of the ring‐current responses for singly charged benzene and planarised cyclo‐octatetraene ions confirm the predictions of the qualitative model, and are consistent with correlated MP2 spin‐polarised current calculations. Orbital ring currents from π electrons of opposite spin are opposed in odd‐electron systems, but reinforce in even‐electron systems (see figure).
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titleCounter‐Rotating Spin‐Polarised Ring Currents in Odd‐Electron Carbocycles
descriptionWe propose a molecular‐orbital model to explain how majority and minority spins in odd‐π‐electron carbocycles sustain counter‐rotating magnetic‐field‐induced ring currents. The model is based on the ipsocentric approach to magnetic response, in which ring currents are dominated by frontier‐orbital contributions obeying angular‐momentum selection rules. Coupled unrestricted Hartree–Fock ab initio calculations of the ring‐current responses for singly charged benzene and planarised cyclo‐octatetraene ions confirm the predictions of the qualitative model, and are consistent with correlated MP2 spin‐polarised current calculations. Orbital ring currents from π electrons of opposite spin are opposed in odd‐electron systems, but reinforce in even‐electron systems (see figure).
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abstractWe propose a molecular‐orbital model to explain how majority and minority spins in odd‐π‐electron carbocycles sustain counter‐rotating magnetic‐field‐induced ring currents. The model is based on the ipsocentric approach to magnetic response, in which ring currents are dominated by frontier‐orbital contributions obeying angular‐momentum selection rules. Coupled unrestricted Hartree–Fock ab initio calculations of the ring‐current responses for singly charged benzene and planarised cyclo‐octatetraene ions confirm the predictions of the qualitative model, and are consistent with correlated MP2 spin‐polarised current calculations. Orbital ring currents from π electrons of opposite spin are opposed in odd‐electron systems, but reinforce in even‐electron systems (see figure).
copWeinheim
pubWILEY‐VCH Verlag
doi10.1002/chem.201202572
pages1740-1746
date2013-01-28