Polycyclic aromatic hydrocarbons (PAH's): doping, vacancy, reactivity, excited states: a multiconfigurational approach

• Grant number: 19/25105-6
• Support Opportunities: Regular Research Grants
• Start date: June 01, 2020
• End date: May 31, 2022
• 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
• Associated researchers: Vytor Pinheiro Oliveira

Abstract

The present research project has as main goal the use of Computational Quantum Chemistry methods to characterize the electronic structure of electronic states and the polyradical character of the polycyclic aromatic hydrocarbon (PAH's) structures doped with boron and / or nitrogen atoms. As specific objectives, we divided the research lines to be developed in the following topics: a) study of electronic states, the radical character and the intermolecular interaction of polyacenes with carbon atoms substituted by boron and nitrogen atoms; b) study of the doped acenes aiming at singlet fission; c) study of the reaction of PAHs with vacancy with nitrogen and oxygen atoms; d) study of the electronic states and radical character of periacenes; and e) study of the stability, radical character and aromaticity of PAHs by including a four-membered ring. (AU)

Scientific publications

(11)

(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)

MILANEZ, BRUNO D.; CHAGAS, V, JULIO C.; PINHEIRO JR, MAX; AQUINO, ADELIA J. A.; LISCHKA, HANS; MACHADO, FRANCISCO B. C.. Effects on the aromaticity and on the biradicaloid nature of acenes by the inclusion of a cyclobutadiene linkage. THEORETICAL CHEMISTRY ACCOUNTS, v. 139, n. 7, JUN 16 2020. (19/25105-6, 17/50157-4)

MILANEZ, BRUNO D.; DOS SANTOS, GUSTAVO M.; PINHEIRO, MAX, JR.; UENO, LEONARDO T.; FERRAO, LUIZ F. A.; AQUINO, ADELIA J. A.; LISCHKA, HANS; MACHADO, FRANCISCO B. C.. Structural stability and the low-lying singlet and triplet states of BN-n-acenes, n=1-7. Journal of Computational Chemistry, v. 44, n. 6, p. 11-pg., 2022-11-14. (19/03729-8, 19/25105-6)

ALVES, ESDRAS; FRANCO, MAURICIO P.; PILLING, SERGIO; MACHADO, FRANCISCO B. C.; SPADA, RENE F. K.. The influence of the environment in chemical reactivity: the HCOOH formation from the H2O + CO reaction. Journal of Molecular Modeling, v. 27, n. 9, SEP 2021. (19/25105-6, 19/07671-4)

NUNEZ-REYES, DIANAILYS; HICKSON, KEVIN M.; LOISON, JEAN-CHRISTOPHE; SPADA, RENE F. K.; VICHIETTI, RAFAEL M.; MACHADO, FRANCISCO B. C.; HAIDUKE, ROBERTO L. A.. Tunneling Enhancement of the Gas-Phase CH + CO2 Reaction at Low Temperature. Journal of Physical Chemistry A, v. 124, n. 51, p. 10717-10725, DEC 24 2020. (19/25105-6, 19/07671-4, 14/23714-1, 18/05691-5)

VICHIETTI, RAFAEL M.; SPADA, RENE F. K.; MACHADO, FRANCISCO B. C.; HAIDUKE, ROBERTO L. A.. Accurate rate constants for elementary reactions of molecular hydrogen and carbon monoxide mixtures and the role of the H-2 rich environment. Journal of Molecular Modeling, v. 28, n. 8, p. 9-pg., 2022-08-01. (18/05691-5, 14/23714-1, 19/25105-6, 10/18743-1, 19/07671-4)

FONSECA, GIOVANA, V; FERNANDES, GABRIEL F. S.; MACHADO, FRANCISCO B. C.; FERRAO, LUIZ F. A.. Electronic structure and physicochemical properties of the metal and semimetal oxide nanoclusters. Journal of Molecular Modeling, v. 28, n. 10, p. 8-pg., 2022-10-01. (19/03729-8, 19/25105-6, 18/22669-3)

SANTIAGO, REGIS T.; VICHIETTI, RAFAEL M.; MACHADO, FRANCISCO B. C.; HAIDUKE, ROBERTO L. A.. The relativistic effects on the methane activation by gold(I) cations. Journal of Chemical Physics, v. 154, n. 24, JUN 28 2021. (14/23714-1, 18/05691-5, 13/07375-0, 19/25105-6)

OLIVEIRA, VYTOR PINHEIRO; MARCIAL, BRUNA LUANA; MACHADO, FRANCISCO B. C.; KRAKA, ELFI. Relating Bond Strength and Nature to the Thermodynamic Stability of Hypervalent Togni-Type Iodine Compounds. CHEMPLUSCHEM, v. 86, n. 8, p. 1199-1210, AUG 2021. (19/25105-6, 18/13673-7)

PINHEIRO, JR., MAX; MACHADO, FRANCISCO B. C.; PLASSER, FELIX; AQUINO, ADELIA J. A.; LISCHKA, HANS. A systematic analysis of excitonic properties to seek optimal singlet fission: the BN-substitution patterns in tetracene. JOURNAL OF MATERIALS CHEMISTRY C, v. 8, n. 23, p. 7793-7804, JUN 21 2020. (19/25105-6, 17/50157-4)

FERNANDES, GABRIEL F. S.; PONTES, MARCELO A. P.; MACHADO, FRANCISCO B. C.; FERRAO, LUIZ F. A.. Electronic structure and stability of transition metal acetylacetonates TM (AcAc)(n) (TM = Cr, Fe, Co, Ni, Cu; n=1, 2, 3). COMPUTATIONAL AND THEORETICAL CHEMISTRY, v. 1207, JAN 2022. (18/22669-3, 19/03729-8, 19/25105-6)

VICHIETTI, RAFAEL M.; MACHADO, FRANCISCO B. C.; HAIDUKE, ROBERTO L. A.. Accurate Rate Constants for the Forward and Reverse H plus CO <-> HCO Reactions at the High-Pressure Limit. ACS OMEGA, v. 5, n. 37, p. 8-pg., 2020-09-22. (10/18743-1, 19/25105-6, 18/05691-5, 14/23714-1)