Synthesis, spectroscopic (FT-IR, UV–visible) study, and HOMO-LUMO analysis of adenosine triphosphate (ATP) doped trivalent terbium
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Date
2021-08-05
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Elsevier
Abstract
The lanthanides and nucleotides can form attractive organic coordination polymers. The ligand complex adenosine-5 -triphosphate (ATP) with metal Terbium (Tb 3 + ) has been successfully synthesized. The com- plexes were characterized by FT-IR spectroscopy and UV–vis spectroscopy. The results showed that the metal Tb(III) coordinates with adenosine-5 -triphosphate (ATP) through the electrons in the oxygen atom from the phosphate group and the electrons on the nitrogen atom in the adenine ring. FT-IR proved the existence of ATP-Tb with a vibration band of 908 cm −1 and 349 cm −1 to form a P-O-Tb bond and a vi- bration band of 1635 cm −1 showing the coordination of Nitrogen N1 and N7 atoms as electron donors in terbium metal. The absorption bands at λ= 318.5 nm and 485.5 nm represent the electronic transi- tions of 7 F 6 → 5 H 7 and 7 F 5 → 5 D 4 and the redshift occurs after the addition of Tb 3 + to ATP with the mole ratio of ATP: Tb [1: 2]. The direct band gap obtained from 4.19 to 4.7 eV as a wide band gap semi- conductor material and the indirect band gap obtained from the 5.5–6.0 eV range is an insulator. The HOMO-LUMO energy band gap of the ATP-Tb complex is 3.721 eV. This value is similar to that obtained from experiments using the UV–visible spectrum. Calculations of band gap energies, interactions, and spectral properties of complex compounds can provide the basis for the design of wide band gap semi- conductor materials for rare earth complexes with organic ligands. The electronic properties of ATP-Tb have been calculated Ionization potential (I), electron affinity (A), chemical hardness ( η), chemical soft- ness ( ζ), chemical potential ( μ), electronegativity ( Х ), dan electrophilicity index ( ω).
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Santi, S., Wahab, A. W., Raya, I., Ahmad, A., & Maming, M. (2021). Synthesis, spectroscopic (FT-IR, UV–visible) study, and HOMO-LUMO analysis of adenosine triphosphate (ATP) doped trivalent terbium. Journal of Molecular Structure, 1237, 130398.