RT journal article
T1 Computational approach and ultrasound Probe-Assisted synthesis of magnetic molecularly imprinted polymer for the electrochemical detection of bisphenol A
A1 Lamaoui, Abderrahman
A1 Palacios Santander, José María
A1 Amine, Aziz
A1 Cubillana Aguilera, Laura
A2 Química Analítica
K1 Molecularly imprinted polymer
K1 Computational approach
K1 High-power ultrasound probe
K1 Electrochemical sensor
K1 Bisphenol-A
AB A new theoretical approach based on density functional theory was developed to find the most suitable monomer and pomgen solvent to design a specific molecularly imprinted polymer (MIP) for bisphenol-A (BPA). Various theoretical investigations were carried out including HOMO and LUMO calculation, molecular electrostatic potential of the BPA-monomer interactions, and selection of the optimal monomer and porogen solvent using binding energies of BPA-monomer. Besides, counterpoise correction was used to avoid the problem of basis set superposition error. The theoretical results demonstrated that among virtual monomers, methacrylic acid and acrylamide showed good affinity towards BPA. The optimization of solvents was done using the polarizable continuum model and it was found that acetone was the most appropriate solvent. According to the obtained theoretical approach results, magnetic MIP (magMIP) was prepared using a high-power ultrasound probe. Scanning/transmission electron microscopy, thermogravimetric analysis, Fourier-transform infrared spectroscopy, and X-ray diffraction were used to characterize the as-prepared magMIP. Adsorption behavior was explained by Sips and pseudo-second-order models for isotherm and kinetic studies, respectively. Furthermore, magMIP showed favorable adsorption selectivity for BPA over other phenolic compounds. Finally, the developed magMIP was successfully used as a sorbent in solid-phase extraction combined with an electrochemical sensor for the detection of BPA. The obtained limit of detection was 66 nM and the recovery values in tap water sample were 104 and 105.5% for 2 and 10 mu M, respectively, with RSD values lower than 5 % (n = 3).
PB ELSEVIER
SN 0921-5107
YR 2022
FD 2022-03
LK http://hdl.handle.net/10498/25934
UL http://hdl.handle.net/10498/25934
LA eng
NO Abderrahman Lamaoui gratefully acknowledges financial support from Erasmus + KA107 (EU) Program of the University of Cadiz (Spain) , through 'Servicio Espanol para la Internacionalizacion de la Educacion' (SEPIE) . The authors also acknowledge Junta de Andalucia (PAIDI2020) and the Institute of Research on Electron Microscopy and Materials (IMEYMAT, projects: APPLIED-SENS and POLYBIOSENS) for providing research funds. Besides, we also thank 'Programa de fomento e impulso de la investigacion y de la transferencia de la Universidad de Cadiz 2020-2021' for the funds given through the project PR2020-013 (Proyectos de Investigacion-Puente 2020) . Finally, the authors thank Area de Sistemas de Informacion (Supercomputacion) at UCA for the computational facilities (supercomputer) and Prof. Dr. David ZorrillaCuenca for his help with the calculation using the supercomputer, and Ms. Maria del Rocio Gonzalez-Moya (Technician of the University of Cadiz, Spain) for her assistance in performing the TGA analyses.
DS Repositorio Institucional de la Universidad de Cádiz
RD 13-nov-2026