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In this work, the density functional theory B3LYP-D3 was used with the cc-pVDZ base to study the stability and structural properties of two methyl p-aminobenzoate derivatives and their inclusion complexes with α and γ-cyclodextrins in vacuum and in water using the model (IEFPCM).
Geometricoptimizationresultsshowthattheformed complexes arestableandenergeticallyfavorableand that the aromatic ring is completely included in the cyclodextrin cavity for all complexes. Subsequently, the three analytical methods: NBO, QTAIM and NCI-RDG revealed the non-covalent nature of the interactions established between methyl p-aminobenzoate and cyclodextrins (α- and γ-).
Finally, the TD-DFT method was applied to control the effect of inclusion by cyclodextrins on the spectroscopic properties of the methyl p-aminobenzoate. The absorption and emission spectra of the two fluorophores and their inclusion complexes were successfully analysed and compared with the experimental results.
Keywords: methyl p-aminobenzoate, α-cyclodextrin, γ–cyclodextrin, DFT, TD-DFT, QTAIM, NBO, NCI, absorption spectra, emission spectra.

Item Type	Thesis
Divisions	» Faculty of Science and Technology
ePrint ID	5041
Date Deposited	2024-07-02
Further Information	Google Scholar
URI	https://univ-soukahras.dz/en/publication/article/5041

@phdthesis{uniusa5041,
    title={Investigation thérique des interactions intermoléculaires dans les complexes d\'inclusion},
    author={Sonia BADI},
    year={2024},
    school={univ of soukahras}
}