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The Mechanism of the Substitution Reaction of the Ligand Nitrosyl by Aqua in Ruthenium Coordination Compounds

Grant number: 17/24856-2
Support type:Scholarships in Brazil - Post-Doctorate
Effective date (Start): March 01, 2018
Effective date (End): February 28, 2021
Field of knowledge:Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
Principal researcher:Renato Luis Tame Parreira
Grantee:Renato Pereira Orenha
Home Institution: Pró-Reitoria Adjunta de Pesquisa e Pós-Graduação. Universidade de Franca (UNIFRAN). Franca , SP, Brazil

Abstract

The nitric oxide molecule (NO) shows relevant role in several physiological and physiopathological processes. Ruthenium amines coordination compounds are used as model systems for regulate the concentration of NO in the biological environment. One of the most important routes for promote the liberation of NO involves, for example, the substitution reaction: [Ru(NH3)3(L1)(L2)(NO)]2+ + H2O -- [Ru(NH3)3(L1)(L2)(H2O)]2+ + NO. Despite of its essential importance, the thermodynamic and kinetic mechanism behind of this process is a topic still not completely understood. This project will investigate this substitution reaction with L1 and L2 = NH3, H2O and CO, where also will be evaluate the influence of the nature and relative position of the ligands. The geometries will be optimized with the computational model BP86/def2TZVP with the ECP28MDF for the Ru atom. The polarization continuum model (PCM) will be used for mimic water (H2O) solvation around of the metal complexes. Besides, water molecules will be put around of the Ru-NO chemical bond for define the feasible thermodynamic reaction. Thus, the transition state (TS) will be obtained with the objective of performer the intrinsic reaction coordinate (IRC) method for calculate the energy profile along the reaction coordinate. From these results, will be used the activation strain model (ASM) that will allow the energy decomposition analysis of this chemical reaction. Complementary, the topological analysis of the reagents, transition state, and products will be performed from the method quantum theory of atoms in molecules (QTAIM). Therefore, these results will determine the kinetic mechanism of this chemical reaction. All the calculations will be performed from software Orca 4.0.1, Amsterdam Density Functional (ADF) and AIMAll Professional (Version 17.11.14).

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Scientific publications (23)
(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)
PIOTROWSKI, MAURICIO J.; ORENHA, RENATO P.; PARREIRA, RENATO L. T.; GUEDES-SOBRINHO, DIEGO. Assessment of the van der Waals, Hubbard U parameter and spin-orbit coupling corrections on the 2D/3D structures from metal gold congeners clusters. Journal of Computational Chemistry, NOV 2021. Web of Science Citations: 0.
ORENHA, RENATO PEREIRA; PEIXOTO, LETICIA BERMUDES; CARAMORI, GIOVANNI FINOTO; PIOTROWSKI, MAURICIO JEOMAR; DE ARAUJO BATISTA, KRYS ELLY; CONTRERAS-GARCIA, JULIA; CARDENAS, CARLOS; MORGON, NELSON HENRIQUE; MENDIZABAL, FERNANDO; TAME PARREIRA, RENATO LUIS. Designing boron and metal complexes for fluoride recognition: a computational perspective. Physical Chemistry Chemical Physics, v. 23, n. 39, p. 22768-22778, OCT 13 2021. Web of Science Citations: 0.
ORENHA, RENATO PEREIRA; CINTRA, CLAUDIA HABER; LUCAS NATAL, MARIA LAURA; COLACO, MATHEUS CACHOEIRA; CARAMORI, GIOVANNI FINOTO; PIOTROWSKI, MAURICIO JEOMAR; TAME PARREIRA, RENATO LUIS. Design of supramolecular systems capable of recognizing anions uniquely by aliphatic C-HMIDLINE HORIZONTAL ELLIPSISanion hydrogen bonds: theoretical insights. NEW JOURNAL OF CHEMISTRY, v. 45, n. 41 SEP 2021. Web of Science Citations: 0.
GALEMBECK, SERGIO E.; ORENHA, RENATO P.; MADEIRA, RAFAEL M.; PEIXOTO, LETICIA B.; PARREIRA, RENATO L. T. Through-Bond and Through-Space Interactions in [2,2]Cyclophanes. Journal of the Brazilian Chemical Society, v. 32, n. 7, p. 1447-1455, JUL 2021. Web of Science Citations: 0.
YONEZAWA, ALEX F.; NAGURNIAK, GLAUCIO R.; ORENHA, RENATO P.; DA SILVA, EDER H.; PARREIRA, RENATO L. T.; PIOTROWSKI, MAURICIO J. Stability Changes in Iridium Nanoclusters via Monoxide Adsorption: A DFT Study within the van der Waals Corrections. Journal of Physical Chemistry A, v. 125, n. 22, p. 4805-4818, JUN 10 2021. Web of Science Citations: 0.
NERES, NAYARA B. R.; MONTAGNINI, DANIEL; FERREIRA, DANIELE S.; PARREIRA, RENATO L. T.; ORENHA, RENATO P.; LIMA, THAIS C.; MOLINA, EDUARDO F.; CUNHA, WILSON R.; SILVA, MARCIO L. A.; ESPERANDIM, VIVIANE R. In Vivo and in Silico Trypanocidal Activity Evaluation of (-)-Cubebin Encapsulated in PLGA Microspheres as Potential Treatment in Acute Phase. CHEMISTRY & BIODIVERSITY, v. 18, n. 6 JUN 2021. Web of Science Citations: 0.
ORENHA, RENATO PEREIRA; DA SILVA, VANESSA BORGES; CARAMORI, GIOVANNI FINOTO; PIOTROWSKI, MAURICIO JEOMAR; NAGURNIAK, GLAUCIO REGIS; PARREIRA, RENATO LUIS TAME. The design of anion-pi interactions and hydrogen bonds for the recognition of chloride, bromide and nitrate anions. Physical Chemistry Chemical Physics, v. 23, n. 19, p. 11455-11465, MAY 21 2021. Web of Science Citations: 0.
ORENHA, RENATO PEREIRA; MORGON, NELSON HENRIQUE; SILVA, GRAZIELE CAPPATO GUERRA; CARAMORI, GIOVANNI FINOTO; PARREIRA, RENATO LUIS TAME. The pi-donor/acceptor trans effect on NO release in ruthenium nitrosyl complexes: a computational insight. NEW JOURNAL OF CHEMISTRY, v. 45, n. 20 APR 2021. Web of Science Citations: 0.
ORENHA, RENATO PEREIRA; SILVA, GRAZIELE CAPPATO GUERRA; MORGON, NELSON HENRIQUE; CARAMORI, GIOVANNI FINOTO; PARREIRA, RENATO LUIS TAME. Can the relative positions (cis-trans) of ligands really modulate the coordination of NO in ruthenium nitrosyl complexes?. NEW JOURNAL OF CHEMISTRY, v. 45, n. 3, p. 1658-1666, JAN 21 2021. Web of Science Citations: 0.
SILVA, EDER HENRIQUE DA; ORENHA, RENATO PEREIRA; MUNOZ-CASTRO, ALVARO; CARAMORI, GIOVANNI FINOTO; COLACO, MATHEUS CACHOEIRA; SILVA, GRAZIELE CAPATTO GUERRA; PARREIRA, RENATO LUIS TAME. Theoretical study of chloride complexes with hybrid macrocycles. NEW JOURNAL OF CHEMISTRY, v. 45, n. 1, p. 463-470, JAN 7 2021. Web of Science Citations: 0.
CARAMORI, GIOVANNI F.; OSTROM, INA; ORTOLAN, ALEXANDRE O.; NAGURNIAK, GLAUCIO R.; BESEN, VITOR M.; MUNOZ-CASTRO, ALVARO; ORENHA, RENATO P.; PARREIRA, RENATO L. T.; GALEMBECK, SERGIO E. The usefulness of energy decomposition schemes to rationalize host-guest interactions. DALTON TRANSACTIONS, v. 49, n. 48, p. 17457-17471, DEC 28 2020. Web of Science Citations: 0.
ORTOLAN, ALEXANDRE O.; CARAMORI, GIOVANNI F.; PARREIRA, RENATO L. T.; ORENHA, RENATO P.; MUNOZ-CASTRO, ALVARO; FRENKING, GERNOT. The bonding situation in heteromultimetallic carbonyl complexes. DALTON TRANSACTIONS, v. 49, n. 46, p. 16762-16771, DEC 14 2020. Web of Science Citations: 0.
ORENHA, RENATO PEREIRA; NAGURNIAK, GLAUCIO REGIS; COLACO, MATHEUS CACHOEIRA; CARAMORI, GIOVANNI FINOTO; PIOTROWSKI, MAURICIO JEOMAR; DE ARAUJO BATISTA, KRYS ELLY; MUNOZ-CASTRO, ALVARO; DE ALMEIDA SILVA, BRENO; ESTEVES, BENJAMIM JOSE; PARREIRA, RENATO LUIS TAME. The simultaneous recognition mechanism of cations and anions using macrocyclic-iodine structures: insights from dispersion-corrected DFT calculations. Physical Chemistry Chemical Physics, v. 22, n. 41, p. 23795-23803, NOV 7 2020. Web of Science Citations: 0.
COIMBRA, DANIEL F.; CINTRA, CLAUDIA H.; LOURENCO, LUIZ C. L.; PARREIRA, RENATO L. T.; ORENHA, RENATO P.; CARAMORI, GIOVANNI F. Are DFT Methods Able to Predict Reduction Potentials of Ruthenium Nitrosyl Complexes Accurately?. Journal of Physical Chemistry A, v. 124, n. 30, p. 6186-6192, JUL 30 2020. Web of Science Citations: 0.
ORENHA, RENATO PEREIRA; GUERRA SILVA, GRAZIELE CAPPATO; DE LIMA BATISTA, ANA PAULA; SAMPAIO DE OLIVEIRA FILHO, ANTONIO GUSTAVO; MORGON, NELSON HENRIQUE; DA SILVA, VANESSA BORGES; PEREIRA FURTADO, SAULO SAMUEL; CARAMORI, GIOVANNI FINOTO; PIOTROWSKI, MAURICIO JEOMAR; TAME PARREIRA, RENATO LUIS. Tracking the role oftrans-ligands in ruthenium-NO bond lability: computational insight. NEW JOURNAL OF CHEMISTRY, v. 44, n. 27, p. 11448-11456, JUL 21 2020. Web of Science Citations: 0.
ALMEIDA, CAROLANE M.; DE CARVALHO, JOAO G. M.; FUJIMORI, MAHMI; FRANCA, EDUARDO L.; HONORIO-FRANCA, ADENILDA C.; PARREIRA, RENATO L. T.; ORENHA, RENATO P.; GATTO, CLAUDIA C. Structural investigation of group 10 metal complexes with thiosemicarbazone: crystal structure, mass spectrometry, Hirshfeld surface and in vitro antitumor activity. STRUCTURAL CHEMISTRY, v. 31, n. 5 JUN 2020. Web of Science Citations: 0.
DE AMORIM, V, RAIRISSON; BATISTA, KRYS E. A.; NAGURNIAK, GLAUCIO R.; ORENHA, RENATO P.; PARREIRA, RENATO L. T.; PIOTROWSKI, MAURICIO J. CO, NO, and SO adsorption on Ni nanoclusters: a DFT investigation. DALTON TRANSACTIONS, v. 49, n. 19, p. 6407-6417, MAY 21 2020. Web of Science Citations: 0.
ORENHA, RENATO PEREIRA; CINTRA, CLAUDIA HABER; PEIXOTO, LETICIA BERMUDES; DA SILVA, EDER HENRIQUE; CARAMORI, GIOVANNI FINOTO; ORTOLAN, ALEXANDRE OSMAR; PIOTROWSKI, MAURICIO JEOMAR; TAME PARREIRA, RENATO LUIS. The anionic recognition mechanism based on polyol and boronic acid receptors. NEW JOURNAL OF CHEMISTRY, v. 44, n. 14, p. 5564-5571, APR 14 2020. Web of Science Citations: 0.
COIMBRA, DANIEL F.; ORTOLAN, ALEXANDRE O.; ORENHA, RENATO P.; DA SILVA, VANESSA B.; PARREIRA, RENATO L. T.; CARAMORI, GIOVANNI F. Shedding light on the bonding situation of triangular and square heterometallic clusters: computational insight. NEW JOURNAL OF CHEMISTRY, v. 44, n. 13, p. 5079-5087, APR 7 2020. Web of Science Citations: 0.
MELETI, VANDERLISA RITA; ESPERANDIM, VIVIANE RODRIGUES; BOCALON FLAUZINO, LUZIO GABRIEL; PRIZANTELLI, ANNA HELENA; DE LIMA PAULA, LUCAS ANTONIO; MAGALHAES, LIZANDRA GUIDI; CUNHA, WILSON ROBERTO; LAURENTIZ, ROSANGELA DA SILVA; DA ROCHA PISSURNO, ANA PAULA; DHAMMIKA NANAYAKKARA, N. P.; PEREIRA, ANA CAROLINA; BASTOS, JAIRO KENUPP; TAME PARREIRA, RENATO LUIS; ORENHA, RENATO PEREIRA; ANDRADE E SILVA, MARCIO LUIS. (+/-)-Licarin A and its semi-synthetic derivatives: In vitro and in silico evaluation of trypanocidal and schistosomicidal activities. Acta Tropica, v. 202, FEB 2020. Web of Science Citations: 0.
VIEIRA, TATIANA M.; ORENHA, RENATO P.; CREVELIN, EDUARDO J.; FURTADO, SAULO S. P.; VESSECCHI, RICARDO; PARREIRA, RENATO L. T.; CROTTI, ANTONIO E. M. Electrospray ionization tandem mass spectrometry of monoketone curcuminoids. RAPID COMMUNICATIONS IN MASS SPECTROMETRY, FEB 2020. Web of Science Citations: 0.
ORENHA, RENATO PEREIRA; MORGON, NELSON HENRIQUE; CONTRERAS-GARCIA, JULIA; SILVA, GRAZIELE CAPPATO GUERRA; NAGURNIAK, GLAUCIO REGIS; PIOTROWSKI, MAURICIO JEOMAR; CARAMORI, GIOVANNI FINOTO; MUNOZ-CASTRO, ALVARO; PARREIRA, RENATO LUIS TAME. How does the acidic milieu interfere in the capability of ruthenium nitrosyl complexes to release nitric oxide?. NEW JOURNAL OF CHEMISTRY, v. 44, n. 3, p. 773-779, JAN 21 2020. Web of Science Citations: 0.
PERACA, CARINA S. T.; NAGURNIAK, GLAUCIO R.; ORENHA, RENATO P.; PARREIRA, RENATO L. T.; PIOTROWSKI, MAURICIO J. A theoretical indicator of transition-metal nanoclusters applied in the carbon nanotube nucleation process: a DFT study. DALTON TRANSACTIONS, v. 49, n. 2, p. 492-503, JAN 14 2020. Web of Science Citations: 0.

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