Semiconducting Oligomers of 1,4-dimethoxybenzene, Thiophene and Thiazole: A Theoretical Study

Organic semiconducting oligomers containing three to nine heterocyclic units and based on 1,4-dimethoxybenzene, thiophene and thiazole have been studied by DFT and TDDFT at the B3LYP/6-31G(d,p)  level.  The energy  of  each  molecule,  those  of  the frontier orbitals  HOMO and  LUMO,the width  of  the  band  gaps  and  the  optical  properties  have  been  calculated. The inter-ring distances,…
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July 24, 2019 0