N. Tyutyulkov et F. Dietz, Organic open-shell systems with indirect magnetic interaction caused by the topology of the elementary units, MOL CRYST A, 334, 1999, pp. 185-194
Citations number
30
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
MOLECULAR CRYSTALS AND LIQUID CRYSTALS SCIENCE AND TECHNOLOGY SECTION A-MOLECULAR CRYSTALS AND LIQUID CRYSTALS
The magnetic properties of a class of 1-D pi-systems having a frontier half
-filled band (HFB) of degenerate non-bonding MOs (NBMOs) localized within t
he elementary units (EU) have been studied theoretically. The localization
of the MOs, determined by the topology of the pi-fragments which form the E
Us is explained by means of the extended Coulson-Rushbrooke-Longuet-Higgins
theorem. The perfect localization and non-overlapping of the NBMOs results
in vanishing of the direct (Hund-) and the kinetic exchange interaction be
tween the unpaired electrons. The indirect exchange of the unpaired electro
ns (spin polarization exchange) occurs via the delocalized pi-electrons in
the filled energy bands.