Organic open-shell systems with indirect magnetic interaction caused by the topology of the elementary units

Citation
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
ISSN journal
1058725X → ACNP
Volume
334
Year of publication
1999
Part
1
Pages
185 - 194
Database
ISI
SICI code
1058-725X(1999)334:<185:OOSWIM>2.0.ZU;2-L
Abstract
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.