Computer-aided design and synthesis of molecular imprinting polymers based on doubly oriented functional multiwalled carbon nanotubes for electrochemically sensing bisphenol A

Bisphenol A (BPA) is a type of EDCs that can affect the endocrine system and cause a serious of diseases. In order to develop better detection methods, this study reported a novel nanocomposite for electrode modification, engineered by quantum chemical simulation, based on doubly oriented functional multiwalled carbon nanotubes, utilized molecular imprinting polymers combine with electrochemistry for selective detection of BPA. The hydrogen bonding formation was successfully displayed, which explicated a theoretical basis for polymers synthesis. The consisted of nanocomposites functionalized multiwalled carbon nanotubes which were grafted with amino groups as both monomers and carriers, instead of the traditional steps of adding monomers. The excellent electrical conductivity of multiwalled carbon nanotubes amplified the electrochemical signal and the amino groups grafting made an increase in recognition sites. The results displayed a linear relation of 10(-10) to 10(-5) mol L-1, with a low limit of detection (LOD) as 1.57 x 10(-11) mol L-1. Furtherly, the composites were characterized by SEM, TEM, FT-IR, UV-vis spectrophotometry, BET, together with classical electrochemical measurements. The modified sensor did not only enhance the performance of selectivity, repeatability and stability, but also was ensured that a limited analogues interference. In addition, the results of real samples detection in plastic products predicted its potential in sensing BPA at ultra-trace level among other environmental pollutants.