Ab initio Study of 17α-Ethinylestradiol and Estrone Molecules Interacting with Single Wall Carbon Nanotube

• Autor(a) principal: Castro,Shuanne M.
• Data de Publicação: 2020
• Outros Autores: Ribeiro,Herisson C., Araújo,Adriana B., Guerini,Silvete
• Tipo de documento: Artigo
• Idioma: eng
• Título da fonte: Journal of the Brazilian Chemical Society (Online)
• Texto Completo: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532020000400768
• topic: nanotube; ethinylestradiol; estrone; DFT

In this work, a systematic study of 17α-ethinylestradiol and estrone molecules interacting with single wall carbon nanotube is presented by means of first principle calculations. The structural properties, binding energy, charge transfer, and electronic properties were calculated and analyzed to characterize the effect of interaction of 17α-ethinylestradiol and estrone molecules on the nanotube surface. Results show that the molecular structure and electronic character of single wall carbon nanotube were not affected due to the presence of the molecules. It is observed via binding energy calculated that ethinylestradiol and estrone molecules interact weakly with the nanotube. The results are very interesting once that they suggest that nanotubes are sensitive to 17α-ethinylestradiol and estrone molecules which can lead to confection of sensor to detect these molecules.