THE PHOTOPHYSICS OF COLUMNAR LIQUID CRYSTAL STACKS: A THEORETICAL AND EXPERIMENTAL STUDY

Melissa F. Siqueira; Marilia Junqueira Caldas; Ivan H Bechtold

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Trabalho

Título do Trabalho

THE PHOTOPHYSICS OF COLUMNAR LIQUID CRYSTAL STACKS: A THEORETICAL AND EXPERIMENTAL STUDY

Autores

Melissa F. Siqueira
Marilia Junqueira Caldas
Ivan H Bechtold

Modalidade

Invited

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-2026/1512877-the-photophysics-of-columnar-liquid-crystal-stacks--a-theoretical-and-experimental-study

ISBN

978-65-272-2467-9

Palavras-Chave

Photophysics, LCD, Columnar

Resumo

Columnar liquid crystals (ColLCs) have emerged as promising materials for next-generation organic electronics, with demonstrated potential in applications such as organic field-effect transistors (OFETs), organic light-emitting diodes (OLEDs), and organic photovoltaics (OPVs) [1,2]. The self-organizing properties of these materials lead to the formation of columnar stacks. Consequently, ColLC materials combine several advantageous properties, including long-range self-assembly, visible light absorption, ease of processing, high charge carrier mobility, and tunable surface alignment of the column axes. In this talk, we present a combined experimental and theoretical discussion on the structural and electronic properties of the self-assembly of a ColLC derived from the benzoperylene diimide, called H4. Bulk models were produced via a solvent-assisted removal process [3], modeled using atomistic molecular dynamics (MD) with the OPLS-AA force field implemented in the GROMACS package [4]. Based on the self-organization of H4 molecules obtained from MD simulations, ?-stacking sites were evaluated using electronic structure calculations at the TDDFT/TDA B3LYP/cc-pVDZ level of theory [5] with the ORCA package [6]. This approach allowed us to study electronic transitions from UV-Vis absorption spectra of columnar groups and to compare them with experimental results. The findings showed that the profile of electronic transitions is closely associated with the relative stacking arrangement of the molecules. Acknowledgments: CNPq, CAPES, FAPEMIG, INEO/INCT, FIMAT, UFOP, FAPESC and CENAPAD-SP FAPESP - process 2025/27044-5; CNPq - process 408449/2024-1 References [1] Wöhrle T, Wurzbach I, Kirres J, et al. Chem Rev. 2016; 116(3):1139. [2] Eccher J, Faria GC, Bock H, et al. ACS Appl Mater Interfaces. 2013;5(22):11935. [3] Savedra RML, de Morais MNBL, Siqueira MF. J Mol Graph Model. 2022; 117:108279. [4] Abraham M, Alekseenko A, Basov V, et al. SoftwareX, 19 (2015). [5] Runge E and Gross EKU. Phys. Rev. Lett. 1984; 52(12):997. [6] Neese F. Comput Mol Sci. 2012;2(1):73.

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

SIQUEIRA, Melissa F.; CALDAS, Marilia Junqueira; BECHTOLD, Ivan H. THE PHOTOPHYSICS OF COLUMNAR LIQUID CRYSTAL STACKS: A THEORETICAL AND EXPERIMENTAL STUDY.. 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-2026/1512877-THE-PHOTOPHYSICS-OF-COLUMNAR-LIQUID-CRYSTAL-STACKS--A-THEORETICAL-AND-EXPERIMENTAL-STUDY. Acesso em: 11/09/2026