As drug carriers, calixarenes are often investigated and employed in numerous sectors as host molecules. The use of calixarenes in drug delivery systems is a relatively new notion, despite the fact that countless studies have been conducted on calixarenes and their various applications. It is worthwhile to research the computational investigation of the host-guest interaction between calixarenes and para-aminobenzoic acid (PABA) in terms of their binding energy and band gap. The first principles study of PABA sensing by calix [4] arene (C4) and calix [6] arene (C6) based on density functional theory (DFT) was carried out in this study using Quantum ESPRESSO software. By using the computational method, the binding energy, as well as the band gap of C4, C6, PABA, and the novel complexes, C4-PABA, and C6-PABA, were calculated. Different interaction distances were used in the formation of complexes. Our results demonstrate the reduction of the band gap for both complexes. Furthermore, the .....

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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-PAB.....

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