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

TL;DR

This study uses PM7 to analyze the electronic structure and stability of OPE-RE3N@C80 dyads, revealing electron transfer patterns and optical properties relevant for fullerene-based materials.

Contribution

It provides new insights into the electronic interactions and optical spectra of OPE-RE3N@C80 dyads with modified fullerene cages using semi-empirical methods.

Findings

No significant charge transfer between OPE and fullerene cage.

Fullerene cages exhibit negative charges due to electron transfer from RE3N.

OPE-C80 absorption bands are more red-shifted than OPE-RE3N@C80.

Abstract

In this paper, we investigated the electronic structure and stability of some mesomorphic 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-empirical Hartree-Fock method. In OPE-RE3N@C80, the fullerene cages were modified to have the opened cage (fulleroid) structure by addition of OPE on the [6,6] position of the fullerene cages. There was no considerable charge transfer between OPE and fullerene cage, but the fullerene cages had the remarkable minus charges mainly due to the electron transfer from RE3N to the cage. The calculated electronic spectra showed that light absorption bands of OPE-C80 were more red-shifted than that of OPE-RE3N@C80 and all of OPE-RE3N@C80 seem to have a couple of Vis-NIR absorption peaks.