Theoretical Design of High-spin Organic Molecules with ˙ NS as a Spin-containing Fragment and Heterocycle as End Groups1

摘要: Novel stable high-spin molecules possessing three different arranging fashions were designed with ˙N S as a spin-containing (SC) fragment, an aromatic group, such benzene (1), pyridine (2), pyridazine (3), pyrimidine (4), pyrazine (5) or triazine (6) end groups (EG), and phenyl ferromagnetic coupling (FC) unit. The effects of EG on the spin multiplicities ground states their stabilities investigated by means AM1-CI approach. All corresponded to FC possessed states. two atoms SC fragment was not in agreement delocalization results specific stability . In those molecules, triplet decreased when distance between central fragments ( N ) increased. compounds 1 a- n , b- c- heterocycles higher than EG. Furthermore, pyridine,