Can DFT calculations help the molecular designer to construct molecule based magnetic materials?
Artikel i vetenskaplig tidskrift, 2005

The use of small molecule density functional theory calculations to enhance and complement experimental work in the area of molecule-based magnetic materials is highlighted through a review of the author's own work. Focus is on the spin density of radicals and the consequences this have on the magnetic coupling between interacting spins in solid-state compounds. Both examples of the McConnell I mechanism, based on an analysis of possible orthogonality and sign of the interacting spins, and of the McConnell II mechanism based on charge transfer are encountered. It is concluded that such relatively small and easy calculations on the molecular 'bricks' can often help in the analysis of spin interactions in the resulting material. They can give direct indications of the McConnell I type of exchange interaction or they can give hints about possible pathways for the McConnell II mechanism. However, care should be taken not to over-interpret the results and one should be aware of the limitations of the methods.

magnetic interactions

chain

spin density

ground-state

DFT

hexacyanobutadienide

complex

theoretical spin-density

quantum chemistry

maps

compound

polarization

spin

triplet

nitronyl nitroxide

polarized-neutron-diffraction

phosphaverdazyl radicals

exchange

Författare

Lars Öhrström

Chalmers, Kemi- och bioteknik

Comptes Rendus Chimie

Vol. 8 9-10 1374-1385

Ämneskategorier

Kemi

Mer information

Skapat

2017-10-08