Structural and electronic characterization of biogenic molecules emitted by the Amazon flora

• Grant number: 21/09016-3
• Support Opportunities: Regular Research Grants
• Start date: October 01, 2021
• End date: September 30, 2024
• Field of knowledge: Physical Sciences and Mathematics - Physics - Atomic and Molecular Physics
• Principal Investigator: Kaline Rabelo Coutinho
• Grantee: Kaline Rabelo Coutinho
• Host Institution: Instituto de Física (IF). Universidade de São Paulo (USP). São Paulo , SP, Brazil
• City of the host institution: São Paulo
• Associated researchers: Antonio Rodrigues da Cunha

Abstract

This project aims to study aerosol particles composed of biogenic molecules emitted by the Amazonian flora using modern and robust methodology to identify the main interactions of biogenic molecules in the presence of pollutants in cloud drops. Thus, it is intended to clarify several open questions about the effects of pollutants on the properties of droplets, such as the forms of aggregation of biogenic molecules, the effects of pollutants and water molecules, as well as the role in absorption and scattering of solar radiation by these particles in the atmosphere. The combination of experimental techniques, such as spectrometric (NMR, GC-MS, IR and UV-Vis), fluorescence, differential scanning calorimetry (DSC), dynamic light scattering (DLS) and electronic paramagnetic resonance (EPR), and theoretical methods with quantum calculations and classical and ab initio atomistic simulations, enable the more detailed exploration of structural and electronic properties of molecular clusters formed by biogenic molecules, pollutants and water. The biogenic molecules initially studied will belong to the class of terpenoids and alkaloids and the pollutants will be carbon dioxide (CO2), ozone (O3), methane (CH4) and nitrous oxide (N2O). The biogenic molecules have already been isolated in research laboratories of collaborating groups in the Amazon region: Federal University of the South and Southeast of Pará (UNINESSPA) and UFMA. (AU)

Scientific publications

(16)

(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)

FRANCO, LEANDRO REZENDE; TOLEDO, KALIL CRISTHIAN FIGUEIREDO; MATIAS, TIAGO ARAUJO; ARAUJO, C. MOYSES; ARAKI, KOITI; COUTINHO, KALINE. Theoretical investigation of solvent and oxidation/deprotonation effects on the electronic structure of a mononuclear Ru-aqua-polypyridine complex in aqueous solution. Physical Chemistry Chemical Physics, v. 25, n. 36, p. 20-pg., 2023-09-20. (17/11631-2, 18/21489-1, 18/04523-1, 21/09016-3, 17/50129-0)

MATOS, FERNANDA LIMA; DUARTE, EVANDRO L.; MUNIZ, GABRIEL S. V.; MILAN-GARCES, ERIX ALEXANDER; COUTINHO, KALINE; LAMY, M. TERESA; DA CUNHA, ANTONIO R.. Spectroscopic characterization of different protonation/deprotonation states of Barbaloin in aqueous solution. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, v. 286, p. 11-pg., 2023-02-05. (17/25930-1, 14/50983-3, 18/20162-9, 21/01593-1, 17/03910-9, 21/09016-3)

FRANCO, LEANDRO REZENDE; TOLEDO, KALIL CRISTHIAN FIGUEIREDO; MATIAS, TIAGO ARAUJO; ARAUJO, C. MOYSES; ARAKI, KOITI; COUTINHO, KALINE. Theoretical investigation of solvent and oxidation/deprotonation effects on the electronic structure of a mononuclear Ru-aqua-polypyridine complex in aqueous solution. Physical Chemistry Chemical Physics, v. N/A, p. 20-pg., 2023-08-22. (17/11631-2, 18/21489-1, 18/04523-1, 21/09016-3, 17/50129-0)

SANTOS, DENYS E. S.; COUTINHO, KALINE; SOARES, THEREZA A.. Surface Assessment via Grid Evaluation (SuAVE) for Every Surface Curvature and Cavity Shape. JOURNAL OF CHEMICAL INFORMATION AND MODELING, v. N/A, p. 12-pg., 2022-08-10. (21/04283-3, 21/09016-3)

BERGAMI, MATEUS; SANTANA, ANDRE L. D.; MARTINEZ, JORGE CHARRY; REYES, ANDRES; COUTINHO, KALINE; VARELLA, MARCIO T. DO N.. Multicomponent Quantum Mechanics/Molecular Mechanics Study of Hydrated Positronium. Journal of Physical Chemistry B, v. 126, n. 14, p. 16-pg., 2022-04-14. (21/09016-3)

KIATAKI, MATHEUS B.; VARELLA, MARCIO T. DO N.; COUTINHO, KALINE; RABILLOUD, FRANCK. Novel Approach for Predicting Vertical Electron Attachment Energies in Bulk-Solvated Molecules. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, v. 20, n. 11, p. 8-pg., 2024-05-24. (20/16155-7, 21/09016-3)

CUNHA, ANTONIO R.; RIVEROS, JOSE M.; CANUTO, SYLVIO; COUTINHO, KALINE. Defining the pH* Scale in Methanol: Determination of Accurate Values for the Solvation Free Energies of CH₃OH₂⁺ and CH₃O^- in Methanol. Journal of Physical Chemistry A, v. N/A, p. 13-pg., 2025-10-25. (21/09016-3, 14/50983-3)

FRANCO, LEANDRO R. R.; FONSECA, TERTIUS L. L.; COUTINHO, KALINE; GEORG, HERBERT C. C.. Elucidating the conformational change and electronic absorption spectrum of p-dimethylamino-cinnamaldehyde merocyanine across different solvent polarities. Journal of Chemical Physics, v. 159, n. 7, p. 14-pg., 2023-08-21. (21/09016-3, 18/20162-9, 14/50983-3)

KIATAKI, M. B.; VARELLA, M. T. DO N.; COUTINHO, K.. New approach to instantaneous polarizable electrostatic embedding of the solvent. JOURNAL OF MOLECULAR LIQUIDS, v. 389, p. 9-pg., 2023-08-29. (21/09016-3, 20/16155-7)

FRANCO, LEANDRO REZENDE; FIGUEIREDO TOLEDO, KALIL CRISTHIAN; MATIAS, TIAGO ARAUJO; BENAVIDES, PAOLA ANDREA; CEZAR, HENRIQUE MUSSELI; ARAUJO, C. MOYSES; COUTINHO, KALINE; ARAKI, KOITI. Unraveling the acid-base characterization and solvent effects on the structural and electronic properties of a bis-bidentate bridging ligand. Physical Chemistry Chemical Physics, v. 24, n. 17, p. 19-pg., 2022-03-30. (18/21489-1, 19/21430-0, 17/50129-0, 21/09016-3)

DA CUNHA, ANTONIO R.; DUARTE, EVANDRO L.; MUNIZ, GABRIEL S. VIGNOLI; COUTINHO, KALINE; LAMY, M. TERESA. New insights into the interaction of emodin with lipid membranes. Biophysical Chemistry, v. 309, p. 9-pg., 2024-04-04. (17/25930-1, 21/01593-1, 14/50983-3, 21/09016-3)

KIATAKI, MATHEUS B.; COUTINHO, KALINE; VARELLA, MARCIO T. DO N.. Toward a numerically efficient description of bulk-solvated anionic states. Journal of Chemical Physics, v. 161, n. 3, p. 10-pg., 2024-07-21. (23/07835-2, 20/16155-7, 14/50983-3, 21/09016-3)

TOLEDO, KALIL CRISTHIAN FIGUEIREDO; BONACIN, JULIANO ALVES. Unveiling Electrochemical Frontiers: Enhanced Hydrazine Sensing with Na₃[Fe(CN)₅(PZT)] Modified Electrodes. INORGANICS, v. 13, n. 3, p. 21-pg., 2025-03-15. (18/21489-1, 17/11631-2, 21/09016-3, 18/04523-1, 17/50129-0)

VENDITE, ALEXSANDER C.; SOARES, THEREZA A. .; COUTINHO, KALINE. The Effect of Surface Composition on the Selective Capture of Atmospheric CO2 by ZIF Nanoparticles: The Case of ZIF-8. JOURNAL OF CHEMICAL INFORMATION AND MODELING, v. 62, n. 24, p. 14-pg., 2022-09-23. (21/09016-3, 19/08465-9, 21/04283-3, 17/11631-2)

SANTOS, DENYS E. S.; COUTINHO, KALINE; SOARES, THEREZA A.. Surface Assessment via Grid Evaluation (SuAVE) for Every Surface Curvature and Cavity Shape. JOURNAL OF CHEMICAL INFORMATION AND MODELING, v. 62, n. 19, p. 12-pg., 2022-10-10. (21/09016-3, 21/04283-3)

DE CARVALHO, FERNANDO RODRIGUES; DA SILVA, FERNANDO; DE LIMA, RICARDO; BELLOTTO, ANDREZZA CORREIA; DE SOUZA, VAGNER ROBERTO; CAETANO, WILKER; POLITI, MARIO JOSE; HIOKA, NOBORU; COUTINHO, KALINE. pectrophotometric studies of charge-transfer complexes formed with ions N,N'-alkyldiyl-bis(pyridinium) derivatives and iodid. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, v. 268, MAR 5 2022. (21/09016-3, 17/11631-2, 14/50983-3)