Experimental and Theoretical Spin Density in a Ferromagnetic Molecular Complex

Abstract

The association of phenylboronic acid (no unpaired electron) with the free radical phenyl nitronyl nitroxide (S = 1/2) constitutes an inter-heteromolecular hydrogen bonding system presenting ferromagnetic intermolecular interactions. We have investigated its spin density distribution in order to visualize the pathway of these magnetic interactions. The spin density of this complex was measured by polarized neutron diffraction. The data were treated using both direct and indirect methods. As in the isolated PNN, the main part of the spin density is located on the O-N-C-N-O fragment of the PNN radical. But, with the PNNB, the global spin density distribution give evidences that the phenylboronic acid constitutes a spin transmission path between PNN radicals via hydrogen bonds. The experimental results are compared to those obtained by density functional theory calculations.