ELECTRONIC-STRUCTURES OF ORGANOMETALLIC CONJUGATED SYSTEMS - POSSIBILITIES OF MOLECULAR MAGNETS, MAGNETIC CONDUCTORS AND SPIN-MEDIATED SUPERCONDUCTORS COMPOSED OF METALLOCENE UNITS

Intermolecular CI and ab initio MO studies were carried out for metall ocenium-TCNE(TCNQ) complexes to explain the observed magnetic behavior s. The spin polarization and spin delocalization effects in these syst ems were clarified based on the calculated results. Theoretical possib ilities of molecular magnets, magnetic conductors, and spin-mediated s uperconductors were examined on the basis of the computational results for metallocene conjugated systems, together with various experimenta l results available. Variations of magnetic properties for the species were clarified from the view point of three phenomenological variable s (spin and lattice dimensionalities, and scale factor). From both com putational and experimental results, several model Hamiltoians such as Kondo, and RKKY models were derived for elucidation of potential elec tronic properties of organometallic conjugated systems via pi-electron and/or hydrogen bond networks. Possible candidates for organometallic functional materials are proposed on the basis of the computational r esults, together with various circumstantial experimental results. (C) 1998 Elsevier Science S.A. All rights reserved.