SELF-ASSEMBLY OF E AND Z ARYLAZOPYRAZOLE PHOTOSWITCHES AS RESPONSIVE MATERIALS

Ranylson Marcello L. Savedra; Camile Contarini Freitas; Priscila F. Silva (IC); Melissa F. Siqueira

Todos os Trabalhos

Trabalho

Título do Trabalho

SELF-ASSEMBLY OF E AND Z ARYLAZOPYRAZOLE PHOTOSWITCHES AS RESPONSIVE MATERIALS

Autores

Ranylson Marcello L. Savedra
Camile Contarini Freitas
Priscila F. Silva (IC)
Melissa F. Siqueira

Modalidade

Pôster - resumo

Área temática

Materiais e biomateriais

Data de Publicação

27/05/2026

País da Publicação

Brasil

Idioma da Publicação

pt-BR

Página do Trabalho

https://www.even3.com.br/anais/workshop-do-ineo-2026/1464558-self-assembly-of-e-and-z-arylazopyrazole-photoswitches-as-responsive-materials

ISBN

978-65-272-2467-9

Palavras-Chave

Arylazopyrazole, Molecular Modeling, Photoswitches

Resumo

The ability of photoswitchable molecules to reversibly change their structure and properties under light makes them powerful, dynamic tools [1]. This unique characteristic is driving innovation across diverse domains, including next-generation energy storage, targeted photopharmacology, and the development of smart biotechnological materials [1,2]. Traditionally, azobenzenes have set the standard for light-induced isomerization. However, arylazopyrazoles are redefining these limits by enabling near-total E to Z conversion, overcoming the incomplete switching often observed with conventional derivatives [2]. Furthermore, in aqueous media, these molecules exhibit surfactant behavior and undergo supramolecular self-assembly. In this work, we investigated the self-assembly of Z and E arylazopyrazole molecules in water independently. This study was conducted by employing molecular modeling methods based on Quantum Mechanics (QM) and Molecular Dynamics (MD). The electronic structure calculations were carried out with the DFT approach, at the PBE0/cc-pVTZ level. To investigate molecular self-assemblies, we employed the all-atom OPLS-AA force field over 260 ns simulation trajectories, following previously reported methodologies [3]. Despite starting from random distributions, the isomers assumed distinct self-assemblies. The Z isomer condensed into a quasi-spherical aggregate, whereas the E isomer yielded an ellipsoidal configuration and showed a significantly slower rate of stabilization. The radial distribution functions (RDF) plots show that both final structures adopted micellar morphologies, characterized by a dense hydrophobic core and a well-defined hydration shell at the interface. QM data further demonstrate that the isomeric configuration modulates the distribution of the LUMO, impacting the molecule's overall electronic properties. Acknowledgments: CNPq, FAPEMIG, INEO/INCT, FIMAT and UFOP. FAPESP - processo nº 2025/27044-5 e CNPq - processo: 408449/2024-1 References [1] M. Gao, D. Kwaria, Y. Norikane, and Y. Yue, Nat. Sci. 3, e220020 (2023). [2] G. Tyagi, J. L. Greenfield, B. E. Jones, W. N. Sharratt, K. Khan, D. Seddon, L. A. Malone, N. Cowieson, R. C. Evans, M. J. Fuchter, and J. T. Cabral, JACS Au 2, 2670 (2022). [3] R. M. L. Savedra and M. F. Siqueira, J. Mol. Liq. 398, 124255 (2024).

Título do Evento: Workshop do INEO 2026
Cidade do Evento: Nazaré Paulista
Título dos Anais do Evento: Anais do Workshop do INEO 2026
Nome da Editora: Even3
Meio de Divulgação: Meio Digital

Como citar

SAVEDRA, Ranylson Marcello L. et al.. SELF-ASSEMBLY OF E AND Z ARYLAZOPYRAZOLE PHOTOSWITCHES AS RESPONSIVE MATERIALS.. In: Anais do Workshop do INEO 2026. Anais...Nazaré Paulista(SP) Hotel Estância Atibainha, 2026. Disponível em: https//www.even3.com.br/anais/workshop-do-ineo-2026/1464558-SELF-ASSEMBLY-OF-E-AND-Z-ARYLAZOPYRAZOLE-PHOTOSWITCHES-AS-RESPONSIVE-MATERIALS. Acesso em: 11/08/2026