Investigation of the interaction of thymine drugs with Be 12 O 12 and Ca 12 O 12 nanocages: A quantum chemical study

Based on the DFT in a Wb97xd/6-311+G* level of theory, the interaction of thymine derivatives with Be O and Ca O nanocages was investigated. It was found that adsorption energies of thymine molecules on the Be /Ca -O surface was around -43.16, -60.06 and -29.62, -50.71, -45.95, -30.27 kcal/mol, for...

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Published inSpectrochimica acta. Part A, Molecular and biomolecular spectroscopy Vol. 308; p. 123728
Main Authors Al-Otaibi, Jamelah S, Mary, Y Sheena, Mary, Y Shyma, Mondal, Asmita, Acharjee, Nivedita, Rajendran Nair, Deepthi S
Format Journal Article
LanguageEnglish
Published England 05.03.2024
Subjects
Nanocages
DFT
Adsorption
Thymine
Reactivity analysis
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Summary:Based on the DFT in a Wb97xd/6-311+G* level of theory, the interaction of thymine derivatives with Be O and Ca O nanocages was investigated. It was found that adsorption energies of thymine molecules on the Be /Ca -O surface was around -43.16, -60.06 and -29.62, -50.71, -45.95, -30.27 kcal/mol, for thymine (TH1), 1-amino thymine (TH2) and thymine glycol (TH3), respectively and this result supported the drug's adsorption. Additionally, according to the FMOs and MEP studies, a charge transfer from TH's to nanocages. Additionally, both molecular orbitals demonstrate that the LUMO and HOMO are primarily found on the BeO's surface.
ISSN:1873-3557