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Canonical orbital contributions to the magnetic fields induced by global and local diatropic and paratropic ring currents

dc.contributor.authorCharistos N.D.
dc.contributor.authorPapadopoulos A.G.
dc.contributor.authorNikopoulos T.A.
dc.contributor.authorMuñoz-Castro A.
dc.contributor.authorSigalas M.P.
dc.date.accessioned2020-09-02T22:14:51Z
dc.date.available2020-09-02T22:14:51Z
dc.date.issued2017
dc.identifier10.1002/jcc.24917
dc.identifier.citation38, 30, 2594-2604
dc.identifier.issn01928651
dc.identifier.urihttps://hdl.handle.net/20.500.12728/4013
dc.descriptionThe 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. © 2017 Wiley Periodicals, Inc.
dc.language.isoen
dc.publisherJohn Wiley and Sons Inc.
dc.subjectcanonical orbital contributions
dc.subjectinduced magnetic field
dc.subjectlocal aromaticity
dc.subjectorbital excitations
dc.subjectpolycyclic aromatic hydrocarbons
dc.subjectAromatic compounds
dc.subjectAromatic hydrocarbons
dc.subjectAromatization
dc.subjectMagnetic fields
dc.subjectMolecular orbitals
dc.subjectNaphthalene
dc.subjectPolycyclic aromatic hydrocarbons
dc.subjectInduced magnetic fields
dc.subjectLocal aromaticity
dc.subjectLow-energy excitations
dc.subjectMagnetic response
dc.subjectOrbital contribution
dc.subjectOrbital excitations
dc.subjectRelative strength
dc.subjectRotational excitation
dc.subjectMagnetism
dc.titleCanonical orbital contributions to the magnetic fields induced by global and local diatropic and paratropic ring currents
dc.typeArticle


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