Closed-shell paramagnetic porphyrinoids

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http://hdl.handle.net/10138/309502

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Valiev , R R , Fliegl , H & Sundholm , D 2017 , ' Closed-shell paramagnetic porphyrinoids ' , Chemical Communications , vol. 53 , no. 71 , pp. 9866-9869 . https://doi.org/10.1039/c7cc05232d

Title: Closed-shell paramagnetic porphyrinoids
Author: Valiev, Rashid R.; Fliegl, Heike; Sundholm, Dage
Other contributor: University of Helsinki, Department of Chemistry
University of Helsinki, Department of Chemistry
Date: 2017-09-14
Language: eng
Number of pages: 4
Belongs to series: Chemical Communications
ISSN: 1359-7345
DOI: https://doi.org/10.1039/c7cc05232d
URI: http://hdl.handle.net/10138/309502
Abstract: Magnetizabilities and magnetically induced ring-current strength susceptibilities have been calculated at the Hartree-Fock, density functional theory and second order Moller-Plesset levels for a number of antiaromatic closed-shell carbaporphyrins, carbathia-porphyrins and isophlorins. The calculations yield a linear relation between magnetizabilities and ring-current strength susceptibilities. The calculations show that the porphyrinoids with the largest ring-current strength susceptibility are closed-shell paramagnetic molecules with positive magnetizabilities. The closed-shell paramagnetism is due to the large paramagnetic contribution to the magnetizability originating from the strong paratropic ring current in the antiaromatic porphyrinoids.
Subject: DENSITY-FUNCTIONAL THEORY
RING CURRENTS
MAGNETIC-RESONANCE
AROMATIC PATHWAYS
HARTREE-FOCK
BASIS-SETS
MOLECULES
MAGNETIZABILITIES
CARBAPORPHYRINS
ORBITALS
116 Chemical sciences
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