Current density and molecular magnetic properties

Show full item record



Permalink

http://hdl.handle.net/10138/337017

Citation

Sundholm , D , Dimitrova , M & Berger , R J F 2021 , ' Current density and molecular magnetic properties ' , Chemical Communications , vol. 57 , no. 93 , pp. 12362-12378 . https://doi.org/10.1039/d1cc03350f

Title: Current density and molecular magnetic properties
Author: Sundholm, Dage; Dimitrova, Maria; Berger, Raphael J. F.
Contributor organization: Department of Chemistry
Date: 2021-11-23
Language: eng
Number of pages: 17
Belongs to series: Chemical Communications
ISSN: 1359-7345
DOI: https://doi.org/10.1039/d1cc03350f
URI: http://hdl.handle.net/10138/337017
Abstract: We give an overview of the molecular response to an external magnetic field perturbing quantum mechanical systems. We present state-of-the-art methods for calculating magnetically-induced current-density susceptibilities. We discuss the essence and properties of current-density susceptibilities and how molecular magnetic properties can be calculated from them. We also review the theory of spin-current densities, how relativity affects current densities and magnetic properties. An overview of the magnetic ring-current criterion for aromaticity is given, which has implications on theoretical and experimental research. The recently reported theory of antiaromaticity and how molecular symmetry affects the magnetic response are discussed and applied to closed-shell paramagnetic molecules. The topology of magnetically induced current densities and its consequences for molecular magnetic properties are also presented with twisted and toroidal molecules as examples.
Subject: RESONANCE SHIELDING TENSORS
HARTREE-FOCK CALCULATIONS
SELF-CONSISTENT-FIELD
RING CURRENTS
MOBIUS AROMATICITY
SPHERICAL AROMATICITY
CHARGE-DISTRIBUTIONS
QUANTUM TOPOLOGY
CONTINUOUS TRANSFORMATION
RESPONSE PROPERTIES
116 Chemical sciences
Peer reviewed: Yes
Rights: cc_by
Usage restriction: openAccess
Self-archived version: publishedVersion


Files in this item

Total number of downloads: Loading...

Files Size Format View
d1cc03350f.pdf 3.938Mb PDF View/Open

This item appears in the following Collection(s)

Show full item record