期刊
CHEMICAL PHYSICS LETTERS
卷 730, 期 -, 页码 141-146出版社
ELSEVIER
DOI: 10.1016/j.cplett.2019.05.058
关键词
Polypyrrole; push-pull groups; beta-Cyclodextrin; Molecular wires; Theoretical calculations; HOMO-LUMO gap; DFT; PM3
资金
- Brazilian agency CNPq (Conselho Nacional de Desenvolvimento Cientifico e Tecnologico)
- Brazilian agency FAPEMIG (Fundacao de Amparo a Pesquisa do Estado de Minas Gerais)
- Brazilian agency CAPES (Coordenacao de Aperfeicoamento de Pessoal de Nivel Superior)
- FAPEMIG
In the present paper, we performed a theoretical investigation via semiempirical and Density Functional Theory calculations in order to evaluate structural and electronic properties related to the native and push-pull derivatives oligomers of polypyrrole (PPys), as well as their respective molecular wires (MWs) formed from the encapsulation process of PPys into beta-Cyclodextrin (beta-CD). The HOMO-LUMO gaps (E-g) for the PPys before and after the formation of beta-CD based-MWs were calculated. As the main result, after the encapsulation process, there is a maintenance of the PPys semiconductivity, i.e., the process of complexation does not affect the E-g.
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