Study on adjacent radicals short contact interaction, spin density, overlap integral and strong anti-ferromagnetic coupling strength.

Through theoretical calculations and magnetostructural study of nine radical compounds that exhibit strong anti-ferromagnetic coupling strength, it is revealed preliminarily that the overlap integral between adjacent radicals short contact atoms is relevant to associated strong anti-ferromagnetic coupling strength. It is also confirmed that spin density and overlap integral between adjacent radical short contact atoms are the two major factors that dominate intermolecular strong anti-ferromagnetic coupling strength. The study also reveals that the factor of the overlap integral can replace the factors of both interatomic short contact distance and slippage degrees of π-π stacking. The study also reveals for the first time that the overlap integral changes with different short contact atom and different central coordinated atom. [ABSTRACT FROM AUTHOR]