Calixarenes, being well-known macrocyclic structures, have attracted considerable interest in the field of nanosensors due to their diverse advantages. 4-Aminobenzoic acid (PABA) was aimed to be detected by both calix[4]arene (C4) and calix[6]arene (C6) in this host-guest investigation. This study investigated the development of C4-PABA and C6-PABA complexes using the Langmuir–Schaefer (LS) method and first-principles density functional theory (DFT). All of the LS films formed were characterised by field emission scanning electron microscopy (FESEM), energy dispersive X-ray (EDX), carbon, hydrogen, nitrogen, oxygen elemental analyser (CHNS), ultraviolet-visible spectroscopy (UV-Vis), and Fourier-transform infrared spectroscopy (FTIR). Additionally, this work applied DFT to compute the binding energy and band gap. Morphological and elemental analysis based on the conducted characterisations indicated the incorporation of PABA via lower rims into both C4 and C6. The computed binding en.....

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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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Calix[n]arenes was utilized to detect PABA, the primary sunscreen component. This study investigates the interaction of calix[4]arene (C4), calix[6]arene (C6), and PABA using the Langmuir method and first-principle density functional theory (DFT). Using the Langmuir-Schaefer (LS) technique, an ultrathin film composed of calix[n]arenes and their complexes with PABA was deposited on various substrates. Based on the Langmuir study, the PABA molecule was bonded to the lower rims of both C4 and C6 with the host-guest ratio of 1:1. All of the LS films formed were then characterized by ultraviolet-visible spectroscopy (UV-Vis), Fourier-transform infrared spectroscopy (FTIR) and carbon, hydrogen, nitrogen, sulfur elemental analyzer (CHNS). The band gap reduction obtained in the DFT study denotes the charge transfer interaction with promising reactivity between the calix[n]arenes and PABA. The sensing of PABA by C4 and C6 is successful based on the formation of bonding between them due to the h.....

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