Magnetically Induced Ring-Current Strengths in Mobius Twisted Annulenes

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Wirz , L N , Dimitrova , M , Fliegl , H & Sundholm , D 2018 , ' Magnetically Induced Ring-Current Strengths in Mobius Twisted Annulenes ' , Journal of Physical Chemistry Letters , vol. 9 , no. 7 , pp. 1627-1632 . https://doi.org/10.1021/acs.jpclett.8b00440

Title: Magnetically Induced Ring-Current Strengths in Mobius Twisted Annulenes
Author: Wirz, Lukas N.; Dimitrova, Maria; Fliegl, Heike; Sundholm, Dage
Contributor: University of Helsinki, Department of Chemistry
University of Helsinki, Department of Chemistry
University of Helsinki, Department of Chemistry
Date: 2018-04-05
Language: eng
Number of pages: 11
Belongs to series: Journal of Physical Chemistry Letters
ISSN: 1948-7185
URI: http://hdl.handle.net/10138/256021
Abstract: The topology of twisted molecular rings is characterized by the linking number, which is equal to the sum of the twist-a local property of the molecular frame-and the writhe-a global parameter, which represents the bending of the molecular ring. In this work, we investigate a number of cyclic all-trans C40H40 annulenes with varying twisting numbers for a given linking number and their dications. The aromatic character is assessed by calculating ring-current strength susceptibilities using the gauge-including magnetically induced currents (GIMIC) method, which makes it possible to conduct a systematic study of the relation between the topology and aromaticity of twisted molecules. We found that the aromatic properties of the investigated Mobius twisted molecules are not only dependent on the linking number as previously suggested but also depend strongly on the partitioning of the linking number into the twist and writhe contributions.
Subject: WORKSTATION COMPUTERS
CORRELATION-ENERGY
AROMATIC PATHWAYS
CURRENT DENSITIES
BASIS-SETS
MOLECULES
HUCKEL
APPROXIMATION
PORPHYRINOIDS
COMPUTATION
116 Chemical sciences
114 Physical sciences
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