Abstract

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.

Information

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

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