Theoretical studies of intra- and inter-molecular magnetic interaction of organic polyradicals with S=32 and 2 spin sites

Intra- and inter-molecular effective exchange integrals (Jab) in the crystals of BIP-TENO and PNN-BNO are calculated by ab initio MO method based on DFT. It is found that the USVWN method evaluates them close to the experimental data obtained by Hosokoshi et al.