SOLVENT EFFECTS ON THE CONFORMATION OF A PHOSPHATE-FUNCTIONALIZED FULLERENE

Henrique Rodrigues Souza Silva; Silvia Leticia Fernandes; Paulo Noronha Lisboa Filho; Augusto Batagin Neto

Todos os Trabalhos

Trabalho

Título do Trabalho

SOLVENT EFFECTS ON THE CONFORMATION OF A PHOSPHATE-FUNCTIONALIZED FULLERENE

Autores

Henrique Rodrigues Souza Silva
Silvia Leticia Fernandes
Paulo Noronha Lisboa Filho
Augusto Batagin Neto

Modalidade

Pôster - resumo

Área temática

Dispositivos optoeletrônicos

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-2026/1462543-solvent-effects-on-the-conformation-of-a-phosphate-functionalized-fullerene

ISBN

978-65-272-2467-9

Palavras-Chave

fullerene derivatives, molecular dynamics, solvent effects

Resumo

The selection of appropriate solvents remains a major challenge in the fabrication of high-quality organic thin films for applications ranging from hybrid solar cells to organic field-effect transistors. Solvent choice can significantly influence molecular organization and film morphology, thus impacting device performance [1]. Although fullerene derivatives are widely used in organic electronics, detailed molecular-level insights into how solvent-specific interactions influence their conformational behavior and aggregation - particularly for branched derivatives with polar functional groups - are still relatively scarce [2,3]. In this work, we investigated a branched phosphate-functionalized fullerene derivative using molecular dynamics simulations in three solvent environments: pure toluene, pure isopropyl alcohol, and a 1:1 v/v mixture. Our goal was to elucidate specific solute-solvent interactions and assess their influence on the side chain conformations of the fullerene derivative, as well as potential implications for thin film formation. The simulations revealed a marked interaction between the oxygen atoms of the phosphate group and isopropyl alcohol molecules, promoting more extended side chain conformations. In contrast, toluene favored intermolecular aggregation, with side chains adopting more compact and coiled arrangements. These solvent-dependent behaviors suggest a competition between solvation and intermolecular interactions that governs the conformational equilibrium of the branched fullerene. Complementary electronic structure calculations performed on representative conformers indicated minor differences in frontier orbital energies, suggesting that the electronic properties are relatively insensitive to side chain conformation. This suggests that performance differences are primarily governed by intermolecular interactions and the degree of aggregation. Acknowledgements: This research benefited from computational resources provided by the Center for Scientific Computing (NCC/Grid-UNESP) of São Paulo State University (UNESP). The authors gratefully acknowledge the Coordination for the Improvement of Higher Education Personnel (CAPES – Proc: 88887.105351/2025-00) and FAPESP (process nº 2025/09784-1) for financial support and for the scholarship granted. The authors also acknowledge INEO for the organization of the event and for the logistical and financial support provided. This work was further supported by FAPESP (process nº 2025/27044-5) and CNPq (process nº 408449/2024-1). References: [1] Sousa, K. R. de A., Benatto, L., Wouk, L., Roman, L. S., & Koehler, M. (2020). Effects of non-halogenated solvent on the main properties of a solution-processed polymeric thin film for photovoltaic applications: a computational study. Physical Chemistry Chemical Physics, 22(17), 9693–9702. https://doi.org/10.1039/d0cp01303j [2] Avilova, I. A., Chernyak, A. V., Soldatova, Y. V., Mumyatov, A. V., Kraevaya, O. A., Khakina, E. A., Troshin, P. A., & Volkov, V. I. (2022). Self-Organization of Fullerene Derivatives in Solutions and Biological Cells Studied by Pulsed Field Gradient NMR. International Journal of Molecular Sciences, 23(21), 13344. https://doi.org/10.3390/ijms232113344 [3] Ozbay, H. (2024). Effect of ethanol on the structure and aggregation properties of C60 fullerenes. Technobius Physics, 2(4), 0021. https://doi.org/10.54355/tbusphys/2.4.2024.0021

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

SILVA, Henrique Rodrigues Souza et al.. SOLVENT EFFECTS ON THE CONFORMATION OF A PHOSPHATE-FUNCTIONALIZED FULLERENE.. 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-2026/1462543-SOLVENT-EFFECTS-ON-THE-CONFORMATION-OF-A-PHOSPHATE-FUNCTIONALIZED-FULLERENE. Acesso em: 10/08/2026