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

被引：2

作者：

Badi, Sonia ^{[1
,2
]}

Madi, Fatiha ^{[1
]}

Nouar, Leila ^{[1
]}

Gheid, Abdelhak ^{[2
]}

机构：

[1] Univ 8 Mai 1945, Fac Math Informat & Mat Sci, Dept Mat Sci, Lab Computat Chem & Nanostruct, Guelma, Algeria

[2] Messadia Med Cher Univ, Fac Technol & Sci, Dept Mat Sci, Lab Water & Environm Sci, Souk Ahras, Algeria

来源：

JOURNAL OF FLUORESCENCE | 2023年 / 33卷 / 04期

关键词：

B3LYP-D3/cc-pVDZ; TD-DFT/B3LYP/6-31G(d); P-methylaminobenzoate derivatives; alpha and gamma-CDs; Absorption and emission; FLUORESCENCE;

D O I：

10.1007/s10895-023-03146-x

中图分类号：

Q5 [生物化学];

学科分类号：

071010 ; 081704 ;

摘要：

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 alpha and gamma-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.

引用

页码：1457 / 1467

页数：11

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