Abstract
Magnetic interaction of Mn-π conjugated system, especially Mn(II)2-py-rimidine was investigated by the ab initio UHF, post-UHF, and DFT approximations. The calculated effective exchange integrals (Jab ) are negative, even though the m-phenylene type bridge is employed. This indicates that the superexchange effect plays a predominant role to determine the sign of Jab in Mn-π conjugated systems.
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