Magnetically induced ring currents in metallocenothiaporphyrins

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Valiev , R , Kurten , T , Valiulina , L I , Ketkov , S Y , Cherepanov , V N , Dimitrova , M & Sundholm , D 2022 , ' Magnetically induced ring currents in metallocenothiaporphyrins ' , Physical Chemistry Chemical Physics , vol. 24 , no. 3 , pp. 1666-1674 . https://doi.org/10.1039/D1CP04779E

Title: Magnetically induced ring currents in metallocenothiaporphyrins
Author: Valiev, Rashid; Kurten, Theo; Valiulina, Lenara I.; Ketkov, Sergey Yu.; Cherepanov, Viktor N.; Dimitrova, Maria; Sundholm, Dage
Contributor organization: INAR Physical Chemistry
Department of Chemistry
Department of Physics
Date: 2022-01-19
Language: eng
Number of pages: 9
Belongs to series: Physical Chemistry Chemical Physics
ISSN: 1463-9076
DOI: https://doi.org/10.1039/D1CP04779E
URI: http://hdl.handle.net/10138/340589
Abstract: The magnetically induced current-density susceptibility tensor (CDT) of the lowest singlet and triplet states of the metallocenothiaporphyrins, where the metal is V, Cr, Mn, Fe, Co, Ni, Mo, Tc, Ru, or Rh, have been studied with the gauge-including magnetically induced currents (GIMIC) method. The compounds containing V, Mn, Co, Tc or Rh were studied as cations because the neutral molecules have an odd number of electrons. The calculations show that the aromatic nature of most of the studied molecules follows the Huckel and Baird rules of aromaticity. CDT calculations on the high-spin states of the neutral metallocenothiaporphyrins with V, Mn, Co, Tc or Rh also shows that these molecules follow a unified extended Huckel and Baird aromaticity orbital-count rule stating that molecules with an odd number of occupied conjugated valence orbitals are aromatic, whereas molecules with an even number of occupied conjugated orbitals are antiaromatic.
Subject: 116 Chemical sciences
CURRENT DENSITIES
PHOTOPHYSICAL PROPERTIES
QUANTUM CONTRIBUTIONS
METALLOCENE COMPOUNDS
EXPANDED PORPHYRINS
AROMATICITY
STATE
PHOTOCHEMISTRY
CHEMISTRY
Peer reviewed: Yes
Rights: cc_by
Usage restriction: openAccess
Self-archived version: publishedVersion


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