Theoretical study of tautomers and photoisomers of avobenzone by DFT methods
| LEADER | caa a22 4500 | ||
|---|---|---|---|
| 001 | 60551173X | ||
| 003 | CHVBK | ||
| 005 | 20210128100652.0 | ||
| 007 | cr unu---uuuuu | ||
| 008 | 210128e20151201xx s 000 0 eng | ||
| 024 | 7 | 0 | |a 10.1007/s00894-015-2863-2 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00894-015-2863-2 | ||
| 245 | 0 | 0 | |a Theoretical study of tautomers and photoisomers of avobenzone by DFT methods |h [Elektronische Daten] |c [Gustavo Trossini, Vinicius Maltarollo, Ricardo Garcia, Claudinéia Pinto, Maria Velasco, Kathia Honorio, André Baby] |
| 520 | 3 | |a Organic ultraviolet (UV) filters such as cinnamates, benzophenones, p-aminobenzoic derivatives, and avobenzone (which have well-established and recognized UV-filtering efficacies) are employed in cosmetic/pharmaceutical products to minimize the harm caused by exposure of the skin to sunlight. In this study, a detailed investigation of the photostability and tautomerism mechanisms of avobenzone was performed utilizing DFT methods. The UV spectral profile of avobenzone was also simulated, and the results showed good agreement with experimental data. Furthermore, the calculations were able to distinguish tautomers and photoisomers of the studied organic filter based on their properties, thus showing the potential to develop new organic UV filters. Graphical Abstract Theoretical studies of avobenzone and its tautomers by TD-DFT. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Avobenzone |2 nationallicence | |
| 690 | 7 | |a Photostability |2 nationallicence | |
| 690 | 7 | |a Tautomerism |2 nationallicence | |
| 690 | 7 | |a Molecular modeling |2 nationallicence | |
| 690 | 7 | |a DFT methods |2 nationallicence | |
| 700 | 1 | |a Trossini |D Gustavo |u Department of Pharmacy, Faculty of Pharmaceutical Sciences, University of São Paulo, Av. Professor Lineu Prestes, 580, 05508-000, São Paulo, SP, Brazil |4 aut | |
| 700 | 1 | |a Maltarollo |D Vinicius |u Department of Pharmacy, Faculty of Pharmaceutical Sciences, University of São Paulo, Av. Professor Lineu Prestes, 580, 05508-000, São Paulo, SP, Brazil |4 aut | |
| 700 | 1 | |a Garcia |D Ricardo |u Department of Pharmacy, Faculty of Pharmaceutical Sciences, University of São Paulo, Av. Professor Lineu Prestes, 580, 05508-000, São Paulo, SP, Brazil |4 aut | |
| 700 | 1 | |a Pinto |D Claudinéia |u Department of Pharmacy, Faculty of Pharmaceutical Sciences, University of São Paulo, Av. Professor Lineu Prestes, 580, 05508-000, São Paulo, SP, Brazil |4 aut | |
| 700 | 1 | |a Velasco |D Maria |u Department of Pharmacy, Faculty of Pharmaceutical Sciences, University of São Paulo, Av. Professor Lineu Prestes, 580, 05508-000, São Paulo, SP, Brazil |4 aut | |
| 700 | 1 | |a Honorio |D Kathia |u School of Arts, Sciences and Humanities, University of São Paulo, São Paulo, São Paulo, Brazil |4 aut | |
| 700 | 1 | |a Baby |D André |u Department of Pharmacy, Faculty of Pharmaceutical Sciences, University of São Paulo, Av. Professor Lineu Prestes, 580, 05508-000, São Paulo, SP, Brazil |4 aut | |
| 773 | 0 | |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/12(2015-12-01), 1-7 |x 1610-2940 |q 21:12<1 |1 2015 |2 21 |o 894 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00894-015-2863-2 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00894-015-2863-2 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Trossini |D Gustavo |u Department of Pharmacy, Faculty of Pharmaceutical Sciences, University of São Paulo, Av. Professor Lineu Prestes, 580, 05508-000, São Paulo, SP, Brazil |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Maltarollo |D Vinicius |u Department of Pharmacy, Faculty of Pharmaceutical Sciences, University of São Paulo, Av. Professor Lineu Prestes, 580, 05508-000, São Paulo, SP, Brazil |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Garcia |D Ricardo |u Department of Pharmacy, Faculty of Pharmaceutical Sciences, University of São Paulo, Av. Professor Lineu Prestes, 580, 05508-000, São Paulo, SP, Brazil |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Pinto |D Claudinéia |u Department of Pharmacy, Faculty of Pharmaceutical Sciences, University of São Paulo, Av. Professor Lineu Prestes, 580, 05508-000, São Paulo, SP, Brazil |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Velasco |D Maria |u Department of Pharmacy, Faculty of Pharmaceutical Sciences, University of São Paulo, Av. Professor Lineu Prestes, 580, 05508-000, São Paulo, SP, Brazil |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Honorio |D Kathia |u School of Arts, Sciences and Humanities, University of São Paulo, São Paulo, São Paulo, Brazil |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Baby |D André |u Department of Pharmacy, Faculty of Pharmaceutical Sciences, University of São Paulo, Av. Professor Lineu Prestes, 580, 05508-000, São Paulo, SP, Brazil |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/12(2015-12-01), 1-7 |x 1610-2940 |q 21:12<1 |1 2015 |2 21 |o 894 | ||