SPECTROSCOPY CHARACTERIZATION AND DFT MODELING OF THE SPONTANEOUS SYMMETRY BREAKING IN ZINC PHTHALOCYANINE AGGREGATES

Bruno Souza Zanatta; Giovani Bortolini De Oliveira; Marcos Eduardo Gomes do Carmo; Antonio Eduardo da Hora Machado; Thiago Felipe Silva; Antônio Otávio de Toledo Patrocínio; Erick Piovesan; Alexandre Marletta

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Trabalho

Título do Trabalho

SPECTROSCOPY CHARACTERIZATION AND DFT MODELING OF THE SPONTANEOUS SYMMETRY BREAKING IN ZINC PHTHALOCYANINE AGGREGATES

Autores

Bruno Souza Zanatta
Giovani Bortolini De Oliveira
Marcos Eduardo Gomes do Carmo
Antonio Eduardo da Hora Machado
Thiago Felipe Silva
Antônio Otávio de Toledo Patrocínio
Erick Piovesan
Alexandre Marletta

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-2026/1460472-spectroscopy-characterization-and-dft-modeling-of-the-spontaneous-symmetry-breaking-in-zinc-phthalocyanine-aggre

ISBN

978-65-272-2467-9

Palavras-Chave

Zinc Phthalocyanine, DFT, Supramolecular Aggregation, Raman Optical Activity, Symmetry Breaking

Resumo

Zinc Phthalocyanine (ZnPC) is a highly relevant organic semiconductor for sustainable electronics and photonics due to its thermal stability and unique optoelectronic properties.[1-3] However, the natural tendency of this macrocyclic molecule to form aggregates (H-type) presents both challenges and opportunities for device design. This work presents a combined theoretical modeling and experimental characterization study focused on the supramolecular organization of ZnPC. Using Density Functional Theory (DFT) calculations, it was predicted that ZnPC aggregation induces a spontaneous symmetry breaking, resulting in an ordered structure with a helical conformation. To experimentally validate this theoretical prediction, spectroscopic characterization techniques were employed, including Linear Optical Absorption, Photoluminescence, and Raman Scattering. Additionally, the application of advanced polarization- and chirality-sensitive techniques, such as Emission Ellipsometry and Raman Optical Activity (ROA), confirmed the preferential orientation and the induced chiral nature of the aggregated state. The obtained results not only validate the proposed theoretical model but also offer new perspectives for controlling the morphology and electronic properties of organic materials via aggregate engineering. Acknowledgements: I thank CAPES, FAPEMIG, CNPq, INEO (FAPESP - processo nº 2025/27044-5 e CNPq - processo: 408449/2024-1) for their assistance and support in the development of this work. References: [1] Boileau, N. T., Cranston, R., Mirka, B., Melville, O. A., & Lessard, B. H. (2019). Metal phthalocyanine organic thin-film transistors: Changes in electrical performance and stability in response to temperature and environment. RSC Advances, 9, 21478–21485. https://doi.org/10.1039/c9ra03648b [2] Morari, V.; Lungu, I.; Suman, V.; Ghimpu, L.; Potlog, T.; Tigoianu, R.; Stoica, I.; Gherasim, C.; Airinei, A. Spectral Relationships of ZnPc and CuPc: UV-VIS and Fluorescence Behavior in Liquids and Thin Films. Molecules 2025, 30, 4262. https://doi.org/10.3390/molecules30214262 [3] Zanfolim, A. A., Volpati, D., Olivati, C. A., Job, A. E., & Constantino, C. J. L. (2010). Structural and electric-optical properties of zinc phthalocyanine evaporated thin films: Temperature and thickness effects. The Journal of Physical Chemistry C, 114(28), 12290–12299. https://doi.org/10.1021/jp1008913

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

ZANATTA, Bruno Souza et al.. SPECTROSCOPY CHARACTERIZATION AND DFT MODELING OF THE SPONTANEOUS SYMMETRY BREAKING IN ZINC PHTHALOCYANINE AGGREGATES.. 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-2026/1460472-SPECTROSCOPY-CHARACTERIZATION-AND-DFT-MODELING-OF-THE-SPONTANEOUS-SYMMETRY-BREAKING-IN-ZINC-PHTHALOCYANINE-AGGRE. Acesso em: 10/08/2026