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Sains Malaysiana 53(6)(2024): 1405-1419
http://doi.org/10.17576/jsm-2024-5306-14
Molecular
Modelling Comparisons, Optical and Band Gap Characterisation of
4-Sulfocalix[4]arene Thin Film
FARISH ARMANI HAMIDON, FARIDAH
LISA SUPIAN*, MAZLINA MAT DARUS, WONG
YEONG YI & NUR FARAH NADIA ABD KARIM
Physics Department, Faculty of
Science and Mathematics, Universiti Pendidikan Sultan Idris, 35900 Tanjong Malim,
Perak, Malaysia
Diserahkan: 11 Mac 2024/Diterima: 8
Mei 2024
Abstract
The advantageous property of water-soluble calixarenes is their ability to form stable complexes with inorganic guest molecules. Due to these attributes, their application in areas including molecular recognition, sensing, and supramolecular chemistry is extraordinarily alluring. The 4-sulfocalix[4]arene (SC[4]) is a water-soluble molecule and a derivative of the calixarene family that has both aromatic rings and sulfonate groups. The thin films were prepared using a spin-coating technique and characterised by Ultraviolet-Visible Spectroscopy (UV-Vis). By employing the Corey-Pauling-Koltun (CPK) model in conjunction with density functional theory (DFT), the height and diameter of SC[4] were precisely determined by devotedly representing its molecular shape and size. Then, the calixarene thin film’s optical properties and light absorption by the thin film were determined using the absorbance graph and Beer-Lambert law equation. The band gap energy of the thin film was determined to be equal to 4.44 eV through the Tauc-plot method. These results substantiate the integration of CPK models validated using DFT for measuring the size of SC[4] molecules and characterising the thin film’s optical characteristics. In a nutshell, the implementation of the CPK models was validated with DFT to determine the height and diameter of the SC[4] and the optical characterisation of its thin film was thoroughly determined in this study. The results obtained from this study are not only essential for understanding the properties of SC [4] but also inspire further research for multiple applications such as molecular recognition, adsorption and supramolecular chemistry.
Keywords: Calixarene; Corey-Pauling-Koltun model; spin coating method;
ultraviolet-visible spectroscopy
Abstrak
Antara manfaat kaliksarena larut air ialah keupayaan dan kemampuannya untuk membentuk kompleks yang stabil dengan molekul tetamu bukan organik. Disebabkan sifat ini, penggunaannya dalam pelbagai bidang termasuk pengecaman molekul, penderiaan dan kimia supramolekul amat menarik perhatian untuk dikaji. 4-sulfokaliks[4]arena (SC[4]) adalah molekul larut air dan terbitan daripada keluarga kaliksarena yang mempunyai cincin aromatik dan kumpulan sulfonat dan selaput nipisnya difabrikasi menggunakan teknik salutan berputar dan dicirikan dengan Spektroskopi Cahaya Tampak-Ultralembayung (UV-Vis). Dengan menggunakan Model Corey-Pauling-Koltun (CPK) dan disahkan bersama dengan teori kefungsian ketumpatan (DFT), ketinggian dan diameter SC[4] ditentukan dengan tepat dalam melambangkan bentuk dan saiz molekulnya secara nyata dan realistik. Kemudian, sifat optik selaput nipis kaliksarena dan penyerapan cahaya oleh selaput nipis tersebut ditentukan menggunakan graf penyerapan dan persamaan Hukum Beer-Lambert. Jurang jalur selaput nipis ditentukan bersamaan dengan 4.44 eV melalui kaedah plot Tauc. Hasil keputusan kajian ini telah mengesahkan integrasi model CPK yang disahkan menggunakan DFT untuk mengukur saiz molekul SC[4] dan mencerap ciri optik selaput nipisnya. Secara ringkasnya, pelaksanaan model CPK disahkan dengan DFT untuk menentukan ketinggian dan diameter SC[4] dan pencirian optik selaput nipisnya telah ditentukan dengan teliti dalam kajian ini. Hasil yang diperoleh daripada kajian ini penting kerana boleh digunakan dalam penyelidikan lanjut untuk pelbagai aplikasi seperti pengecaman molekul, penjerapan dan kimia supramolekul.
Kata kunci: Kaliksarena;
model Corey-Pauling-Koltun; spektroskopi cahaya tampak-ultralembayung; teknik
salutan berputar
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*Pengarang untuk surat-menyurat; email: faridah.lisa@fsmt.upsi.edu.my
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