Optical, optomechanical and density functional theory modelling investigation of calixarene Langmuir-Blodgett thin film for drug encapsulation

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Main Author:	Nur Farah Nadia Abd Karim
Format:	Thesis
Language:	English
Published:	2024
Subjects:	QC Physics
Online Access:	https://ir.upsi.edu.my/detailsg.php?det=13330
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author	Nur Farah Nadia Abd Karim
author_facet	Nur Farah Nadia Abd Karim
author_sort	Nur Farah Nadia Abd Karim
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format	Thesis
id	upsi-13330
institution	Universiti Pendidikan Sultan Idris
language	English
publishDate	2024
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spelling	upsi-133302025-09-26 Optical, optomechanical and density functional theory modelling investigation of calixarene Langmuir-Blodgett thin film for drug encapsulation 2024 Nur Farah Nadia Abd Karim QC Physics <p>The research aim is to create a calixarene-based nanosensor targeting paraaminobenzoic acid (PABA) using Langmuir-Blodgett (LB) method. The properties of the LB film were assessed. The optical and optomechanical characteristics were examined with ultraviolet visible (UV-vis) spectroscopy and optical tweezers (OT). The host-guest binding energy was calculated using DFT method. Calix[4]arene (C4) and calix[8]arene (C8) solutions with concentration of 0.47 mM and 0.23 mM respectively, were prepared and different PABA concentrations (0.01 to 0.71 mM) was used to study the interactions. The thin films were optically analysed at wavelength of 250 to 400 nm. Microclusters with radii of 0.5-1.5 _m were optically trapped at various power density (0.23 to 2.49 MW/cm2). Complex_s binding energy were calculated using optimisation calculation. C4 and C8 monolayers effectively trapped PABA, resulting in 1:1 and 1:2 stoichiometry ratios. C8 was significantly more sensitive towards PABA, detecting even at 0.01 mM concentration while C4 was more stable owning to its higher collapse pressure, 60 mN/m. Both complex monolayers showed highest absorbance at 0.47 mM, aligning with Langmuir studies. C4-PABA_s band gap (4.0001 eV) is smaller than C4_s (4.0259 eV), and C8-PABA_s (4.2155 eV) is slightly smaller than C8_s (4.2205 eV) suggesting a potential interaction between the host and guest. OT effectively captured and differentiated between the host and host-guest microclusters, utilising the corner frequency, fc. The DFT method shows that C8 encapsulates PABA better than C4, as C8-PABA_s binding energy (-0.05031 Ry) is higher than that of C4-PABA (-0.00839 Ry). The DFT method shows that C8 encapsulates PABA better than C4, as C8-PABA_s binding energy (-0.05031 Ry) is higher than that of C4-PABA (-0.00839 Ry). The band gap from the DFT aligns with the Tauc plot, indicating that C8-PABA (2.6208 eV) is more thermodynamically stable than C4-PABA (2.4327 eV) due to its higher band gap. The calixarene nanosensor for PABA was developed using the LB method and the incorporation of PABA was confirmed. This research could lead to the development of PABA nanosensors that lessen PABA's skin impacts in medical and pharmaceutical applications.</p> 2024 thesis https://ir.upsi.edu.my/detailsg.php?det=13330 https://ir.upsi.edu.my/detailsg.php?det=13330 text eng - openAccess Doctoral Perpustakaan Tuanku Bainun Fakulti Sains dan Matematik <p>Abbasi, M. A., Khan, W., Rehman, A. U., Siddiqui, S. Z., & Akhtar, Z. (2019).</p><p>Synthesis, characterization and sunscreen protection factor of novel synthesized</p><p>para amino benzoic acid (PABA) esters. 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spellingShingle	QC Physics Nur Farah Nadia Abd Karim Optical, optomechanical and density functional theory modelling investigation of calixarene Langmuir-Blodgett thin film for drug encapsulation
thesis_level	PhD
title	Optical, optomechanical and density functional theory modelling investigation of calixarene Langmuir-Blodgett thin film for drug encapsulation
title_full	Optical, optomechanical and density functional theory modelling investigation of calixarene Langmuir-Blodgett thin film for drug encapsulation
title_fullStr	Optical, optomechanical and density functional theory modelling investigation of calixarene Langmuir-Blodgett thin film for drug encapsulation
title_full_unstemmed	Optical, optomechanical and density functional theory modelling investigation of calixarene Langmuir-Blodgett thin film for drug encapsulation
title_short	Optical, optomechanical and density functional theory modelling investigation of calixarene Langmuir-Blodgett thin film for drug encapsulation
title_sort	optical optomechanical and density functional theory modelling investigation of calixarene langmuir blodgett thin film for drug encapsulation
topic	QC Physics
url	https://ir.upsi.edu.my/detailsg.php?det=13330
work_keys_str_mv	AT nurfarahnadiaabdkarim opticaloptomechanicalanddensityfunctionaltheorymodellinginvestigationofcalixarenelangmuirblodgettthinfilmfordrugencapsulation

Optical, optomechanical and density functional theory modelling investigation of calixarene Langmuir-Blodgett thin film for drug encapsulation

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