Effect of cyclodextrins inclusion complexes into absorption and emission spectra of P-methylaminobenzoate derivatives: A DFT and TD-DFT investigation

Sonia Badi; Fatiha Madi; Leila Nouar; Abdelhak Gheid

doi:10.1007/s10895-023-03146-x

Effect of cyclodextrins inclusion complexes into absorption and emission spectra of P-methylaminobenzoate derivatives: A DFT and TD-DFT investigation

J Fluoresc. 2023 Jul;33(4):1457-1467. doi: 10.1007/s10895-023-03146-x. Epub 2023 Feb 9.

Authors

Sonia Badi^{1

2}, Fatiha Madi³, Leila Nouar¹, Abdelhak Gheid²

Affiliations

¹ Laboratory of Computational Chemistry and Nanostructures, Department of Material Sciences, Faculty of Mathematical, Informatics and Material Sciences, University of 8 Mai 1945, Guelma, Algeria.
² Laboratory of Water and Environmental Sciences, Department of Material Sciences, Faculty of Technology and Sciences, Messadia Med Cherif University, Souk Ahras, Algeria.
³ Laboratory of Computational Chemistry and Nanostructures, Department of Material Sciences, Faculty of Mathematical, Informatics and Material Sciences, University of 8 Mai 1945, Guelma, Algeria. madi.fatiha@univ-guelma.dz.

PMID: 36757643
DOI: 10.1007/s10895-023-03146-x

Abstract

In this study, density functional theory (DFT) and time-dependent DFT (TD-DFT) studies of methyl 4-aminobenzoate and methyl 4- amino-2-hydroxybenzoate and their inclusions complexes with α and γ-cyclodextrins were applied to control the effect of cyclodextrins on the absorption and emission properties of P-methylaminobenzoate derivatives. Absorption and emission spectra of free and encapsulated P-methylaminobenzoate derivatives were successfully analysed and compared with experimental results. Interestingly, conformational changes between ground and excited states of both fluorophores were also studied.

Keywords: Absorption and emission; B3LYP-D3/ cc-pVDZ; P-methylaminobenzoate derivatives; TD-DFT/B3LYP/6-31G(d); α and γ-CDs.