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.
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