Organic light emitting devices, energy converters via singlet fission and 0D/0D hybrid materials for hydrogen production: computational chemistry approach

• Grant number: 22/16385-8
• Support Opportunities: Regular Research Grants
• Start date: April 01, 2023
• End date: March 31, 2025
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Francisco Bolivar Correto Machado
• Grantee: Francisco Bolivar Correto Machado
• Host Institution: Divisão de Ciências Fundamentais (IEF). Instituto Tecnológico de Aeronáutica (ITA). Ministério da Defesa (Brasil). São José dos Campos , SP, Brazil

Abstract

The present research project has as its general objective the use of Computational Quantum Chemistry methods for the characterization of the electronic structure of electronic states and the polyradical character of polycyclic aromatic hydrocarbon structures (PAH's) aiming at their applications in organic semiconductors, such as devices light-emitting organics and for the singlet fission energy conversion mechanism. As specific objectives, in this research topic, we divided the projects into the following topics: a) study of the stability and reactivity of phenalene and olymicene isomers; b) effects of substituents on the structure and aromaticity of benzene derivatives; c) revisiting the structure of the lowest electronic states of pyrene with a vacancy of one carbon atom (pyrene-1C); d) study of electronic states, radical character and intermolecular interaction of polyacenes with carbon atoms substituted by boron and/or nitrogen atoms. Also, as a second topic, our main objective is to develop a zero-dimensional hybrid material, that is, a nanometric Van der Waals heterostructure, with potential application in water splitting to produce green hydrogen. (AU)

Scientific publications

(8)

(References retrieved automatically from Web of Science and SciELO through information on FAPESP grants and their corresponding numbers as mentioned in the publications by the authors)

DE ARRUDA, MILENA NAKAGAWA; PALLEY, BIANCA FORTES; DE SOUZA, GUSTAVO FREITAS; LOPEZ, LIGIA; PONTES, MARCELO ANDRE PETRY; FERNANDES, WILLIANS PRINCIPE; GANDARA, MERIENE; MACHADO, FRANCISCO BOLIVAR CORRETO; FERRAO, LUIZ FERNANDO DE ARAUJO; GONCALVES, EMERSON SARMENTO. Physicochemical characterization of a low-oxygen composite based on chitosan and electrochemically exfoliated graphene. Materials Chemistry and Physics, v. 306, p. 10-pg., 2023-06-16. (22/16385-8, 17/17661-0, 22/02737-0, 22/02347-7)

PIMENTEL, J. V. M.; CHAGAS, J. C. V.; PINHEIRO, M.; AQUINO, A. J. A.; LISCHKA, H.; MACHADO, F. B. C.. Thermally Activated Delayed Fluorescence in B,N-Substituted Tetracene Derivatives: A Theoretical Pathway to Enhanced OLED Materials. Journal of Physical Chemistry A, v. 129, n. 2, p. 11-pg., 2025-01-06. (22/16385-8)

KANO, FILIPE G.; DE CARVALHO, EDSON F. V.; FERRAO, LUIZ F. A.; ROBERTO-NETO, ORLANDO; MACHADO, FRANCISCO B. C.. Hydrogen Atom Abstraction Reaction from Silane with Hydrogen and Methyl Radicals: Rate Constants and Kinetic Isotopic Effects. Journal of Physical Chemistry A, v. N/A, p. 9-pg., 2024-11-29. (22/16385-8, 19/03729-8)

FERRAO, LUIZ F. A.; PONTES, MARCELO A. P.; FERNANDES, GABRIEL F. S.; BETTANIN, FERNANDA; AQUINO, ADELIA J. A.; LISCHKA, HANS; NACHTIGALLOVA, DANA; MACHADO, FRANCISCO B. C.. Stability and Reactivity of the Phenalene and Olympicene Isomers. Journal of Physical Chemistry A, v. 127, n. 45, p. 12-pg., 2023-11-03. (22/16385-8, 18/22669-3, 19/03729-8)

FERNANDES, GABRIEL F. S.; MACHADO, FRANCISCO B. C.; FERRAO, LUIZ F. A.. Electronic Structure of Small Isolated and Supported Manganese Oxide Clusters. Journal of Physical Chemistry A, v. 127, n. 42, p. 9-pg., 2023-10-15. (22/16385-8, 18/22669-3, 19/03729-8)

CHAGAS, JULIO C. V.; MILANEZ, BRUNO D.; OLIVEIRA, VYTOR P.; PINHEIRO JR, MAX; FERRAO, LUIZ F. A.; AQUINO, ADELIA J. A.; LISCHKA, HANS; MACHADO, FRANCISO B. C.. A multi-descriptor analysis of substituent effects on the structure and aromaticity of benzene derivatives: π-Conjugation versus charge effects. Journal of Computational Chemistry, v. 45, n. 12, p. 15-pg., 2023-12-28. (22/16385-8, 19/03729-8)

KANO, FILIPE GUSTAVO; DE CARVALHO, EDSON FIRMINO VIANA; FERRAO, LUIZ FERNANDO ARAUJO; MACHADO, FRANCISCO BOLIVAR CORRETO; ROBERTO-NETO, ORLANDO. Thermal rate constants and kinetic isotope effects of the H + H₂O₂ reactions: barrier height and reaction energy from single- and multireference methods. Journal of Molecular Modeling, v. 30, n. 5, p. 11-pg., 2024-05-01. (22/16385-8, 19/03729-8)

NIEMAN, REED; OLIVEIRA, VYTOR P.; JAYEE, BHUMIKA; AQUINO, ADELIA. J. A.; MACHADO, FRANCISCO B. C.; LISCHKA, HANS. High-Level Multireference Investigations on the Electronic States in Single-Vacancy (SV) Graphene Defects Using a Pyrene-SV Model. Journal of Physical Chemistry A, v. 127, n. 40, p. 10-pg., 2023-10-03. (18/13673-7, 22/16385-8)