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In this paper, we investigated the electronic structure and stability of somemesomorphic OPE-RE3N@C80 dyads from the oligo-phenylene-ethynylene derivatives(OPE) and the trimetallic nitride template endohedral fullerenes (TNT-EMFs) -RE3N@C80 (RE=Sc,Y,La) by using PM7, the updated version of the semi-empiricalHartree-Fock method. In OPE-RE3N@C80, the fullerene cages were modified to havethe opened cage (fulleroid) structure by addition of OPE on the [6,6] positionof the fullerene cages. There was no considerable charge transfer between OPEand fullerene cage, but the fullerene cages had the remarkable minus chargesmainly due to the electron transfer from RE3N to the cage. The calculatedelectronic spectra showed that light absorption bands of OPE-C80 were morered-shifted than that of OPE-RE3N@C80 and all of OPE-RE3N@C80 seem to have acouple of Vis-NIR absorption peaks.

Study on the Electronic Structure and Stability of Some OPE(oligo-phenylene-ethynylene derivative)-RE3N@C80 Dyads by PM7