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Abstract A suitable approach to modify the fundamental nature of π-conjugated systems is to embed of the elements of the main groups into their framework, giving rise to attractive electronic… Click to show full abstract
Abstract A suitable approach to modify the fundamental nature of π-conjugated systems is to embed of the elements of the main groups into their framework, giving rise to attractive electronic and optoelectronic properties. We have replaced one to five carbon atoms at hub position of corannulene (Cor.) with B and N atoms. The electronic and nonlinear optical (NLO) properties of considered structures were explored using DFT calculations. The HOMO-LUMO gaps (HLG) of doped structures have been narrowed about 38 to 70%. The chemical hardness (η) of all doped structures (0.63 ∼ 1.34 eV) has decreased compared to the Cor. (2.17 eV) and their reactivity has increased. Also, the first static hyperpolarizability (β0) were calculated and it has significantly improved in 3B-hub structure.
Journal Title: Computational and Theoretical Chemistry
Year Published: 2020
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