Graph-topological approach to magnetic properties of benzenoid hydrocarbons.
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.
Ciesielski
Arkadiusz
A
Institute of Biochemistry and Biophysics, Polish Academy of Science, Pawińskiego 5a, 02-106 Warsaw, Poland. arcad@ibb.waw.pl
Krygowski
Tadeusz M
TM
Cyrański
Michał K
MK
Dobrowolski
Michał A
MA
Aihara
Jun-ichi
J
D001555:Benzene Derivatives / Q000737:chemistry*; D008280:Magnetics; D015394:Molecular Structure; D011789:Quantum Theory
D001555:Benzene Derivatives