Photoinduced degradation of indigo carmine: insights from a computational investigation

In this work, we present a computational investigation on the photoexcitation of indigo carmine (IC). Physical insights regarding IC photoexcitation and photolysis were obtained from a fundamental perspective through quantum chemistry computations. Density functional theory (DFT) was used to investi...

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Bibliographic Details
Published in:	Journal of molecular modeling Vol. 26; no. 11; p. 309
Main Authors:	Filho, Antonio H. da S., Candeias, Flaviana S., da Silva, Sebastião C., Vicentini, Fernando Campanhã, Assumpção, Mônica H. M. T., Brown, Alex, de Souza, Gabriel L. C.
Format:	Journal Article
Language:	English
Published:	Berlin/Heidelberg Springer Berlin Heidelberg 01-11-2020 Springer Nature B.V
Subjects:	Characterization and Evaluation of Materials Chemical reactions Chemistry Chemistry and Materials Science Computer Appl. in Life Sciences Computer Applications in Chemistry Decomposition reactions Density functional theory Excitation Indigo Molecular Medicine Original Paper Oscillator strengths Photodecomposition Photodegradation Photoexcitation Photolysis Quantum chemistry Theoretical and Computational Chemistry Vertical oscillations XX-Brazilian Symposium of Theoretical Chemistry (SBQT2019) Time-dependent density functional theory (TD-DFT) Dye degradation Indigo carmine Density functional theory (DFT)
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Summary:	In this work, we present a computational investigation on the photoexcitation of indigo carmine (IC). Physical insights regarding IC photoexcitation and photolysis were obtained from a fundamental perspective through quantum chemistry computations. Density functional theory (DFT) was used to investigate the ground state while its time-dependent formalism (TD-DFT) was used for probing excited state properties, such as vertical excitation energies, generalized oscillator strengths (GOS), and structures. All the computations were undertaken using two different approaches: M06-2X/6-311+G(d,p) and CAM-B3LYP/6-311+G(d,p), in water. Results determined using both methods are in systematic agreement. For instance, the first singlet excited state was found at 2.28 eV (with GOS = 0.4730) and 2.19 eV (GOS = 0.4695) at the TD-DFT/CAM-B3LYP/6-311+G(d,p) and TD-DFT/M06-2X/6-311+G(d,p) levels of theory, respectively. Excellent agreement was observed between the computed and the corresponding experimental UV-Vis spectra. Moreover, results suggest IC undergoes photodecomposition through excited state chemical reaction rather than via a direct photolysis path. To the best of our knowledge, this work is the first to tackle the photoexcitation, and its potential connections to photodegradation, of IC from a fundamental chemical perspective, being presented with expectations to motivate further studies.
Bibliography:	ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 23
ISSN:	1610-2940 0948-5023
DOI:	10.1007/s00894-020-04567-2