M. Bonnet et al., SPIN-DENSITY IN AN ENAMINOCETONE NITROXIDE COPPER COMPLEX, Molecular crystals and liquid crystals science and technology. Section A, Molecular crystals and liquid crystals, 305, 1997, pp. 401-414
The copper complex C(18)H(28)O(2)N(2)Cn(NO)(2) is a molecule which car
ries three spins S=1/2. It crystallizes in the monoclinic space group
Pc, with two molecules in the asymetric unit. Its chi T starts to incr
ease when the temperatures decreases, indicating ferromagnetic intramo
lecular coupling, and then, below T=40K, it completely collapses, show
ing negative coupling between molecules. We have investigated its spin
density with polarized neutrons at T=40K and T=4.10K. At the higher t
emperature, the spin density is well localized on the Cu atom and the
two NO groups of each molecule. At the lower temperature, the spin den
sity exists, for each molecule, on the Cu atom and on one of the two N
O groups only. There is a quasi dimerization on two NO groups, belongi
ng to the different molecules, facing each other, and distant only by
3.40 Angstrom.