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| Abstract : Perpustakaan Tuanku Bainun |
| This research aimed to study the detection of para-aminobenzoic acid (PABA) by calix[4]arene (C4) and calix[6]arene (C6) using the Langmuir technique and density functional theory (DFT). The necessity to develop a PABA nanosensor arises from the side effects associated with PABA. The Langmuir experiment followed by the Langmuir-Schaefer (LS) film deposition was carried out. Field emission scanning electron microscope (FESEM), energy dispersive X-ray spectroscopy (EDX), carbon, hydrogen, nitrogen, sulphur elemental analyser (CHNS), ultraviolet-visible spectroscopy (UV-Vis), and Fourier transform infrared spectroscopy (FTIR) were used to characterise the LS films. DFT as a first-principle computational method was implemented to calculate the band gap (Eg) and binding energy (_E) using Quantum ESPRESSO (QE). The Langmuir findings demonstrated the optimum sensing of PABA by C4 and C6 existed at the 1:1 host-guest ratio. The FESEM study confirmed the successful fabrication of C4, C6, C4-PABA, and C6-PABA LS films. Their morphologies, elemental composition, and optical properties denoted the formation of novel C4-PABA and C6-PABA complexes with promising reactivity. In congruence with the Langmuir study, the identification of N-H bonds within the complexes proved PABA binding at the lower rim of C4 and C6. The negative _E and the Eg reduction further revealed the capability of calixarenes to form stable 1:1 host-guest complexes with promising reactivity. Based on the additional UV-Vis and DFT investigations, the use of a water-soluble calix[4]arene derivative, 4-sulfocalix[4]arene (SC4) as PABA nanosensor is recommended for future studies. In conclusion, the experimental and DFT findings confirmed the sensing ability of C4 and C6 towards PABA. The higher stability exhibited by the C4-PABA complexes suggests the better sensing capability of C4 towards PABA compared to C6. This study implies that PABA detection could be implemented and applied in the development of PABA nanosensors for various applications, including medicinal and environmental uses. |
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