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Updated: Jun 17, 2026

Isolating Free Carbenes, their Mixed Dimers and Organic Radicals
Published on: April 19, 2019
Graph-topological approach to magnetic properties of benzenoid hydrocarbons
Arkadiusz Ciesielski1, Tadeusz M Krygowski, Michał K Cyrański
1Institute of Biochemistry and Biophysics, Polish Academy of Science, Pawińskiego 5a, 02-106 Warsaw, Poland. arcad@ibb.waw.pl
Abstract:
Application of topological properties and graph theory to benzenoid hydrocarbons allowed us to construct an effective approach interpreting ring current formation in molecules when exposed to an external magnetic field. Transformation of unexcited canonical structures for molecules of 34 benzenoid hydrocarbons into circuit structures and then to directed circuit structures allowed us to define global magnetic characteristics (GMC). GMC/n(2) values correlate very well with exaltation of magnetic susceptibility DeltaLambda/n(2) (computed at the CSGT/B3LYP/6-311G** level of theory by using optimized geometries at the B3LYP/6-311G** DFT level) with cc = 0.993. If the approach is applied to individual rings, then the correlation between local magnetic characteristics (LMC) for 129 various rings of 34 benzenoid hydrocarbons and NICS(1) works with cc = -0.975.
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