  We present density functional calculations on the molecule based S=1/2
antiferromagnetic chain compound Cu PM(NO3)2 (H2O)2; PM = pyrimidine. The
properties of the ferro- and antiferromagnetic state are investigated at the
level of the local density approximation and with the hybrid functional B3LYP.
Spin density maps illustrate the exchange path via the pyrimidine molecule
which mediates the magnetism in the one-dimensional chain. The computed
exchange coupling is antiferromagnetic and in reasonable agreement with the
experiment. It is suggested that the antiferromagnetic coupling is due to the
possibility of stronger delocalization of the charges on the nitrogen atoms,
compared to the ferromagnetic case. In addition, computed isotropic and
anisotropic hyperfine interaction parameters are compared with recent NMR
experiments.
