How modulate the Ruthenium-NO chemical bond from ligands of different nature?

• Grant number: 19/00543-0
• Support Opportunities: Scholarships in Brazil - Scientific Initiation
• Start date: April 01, 2019
• End date: March 31, 2021
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Renato Pereira Orenha
• Grantee: Graziele Cappato Guerra Silva
• Host Institution: Pró-Reitoria Adjunta de Pesquisa e Pós-Graduação. Universidade de Franca (UNIFRAN). Franca , SP, Brazil

Abstract

The nitric oxide molecule shows a key role in one series of physiologic and physiopathologic processes as, for example, acting as biological messenger in the vasodilation, showing an important role as neurotransmissor, and same related the learning and memoring processes. Ru-NO coordination compounds are used as model for the study of the biodisponibility control of NO through reactions of chemical reduction. Thus, understand the Ru-NO bonding mechanism on the influence of the other ligands in the metal coordination sphere is essential. Therefore, this project has the objective of study the nature of the Ru-NO chemical bond due the ligands influence in cis and trans position to NO group: i) Ã donnor (H- and NH3); ii) À donnor (NH2- and H2O); and iii) À acceptor (CN- and CO). To develop this project, the complexes geometry will be optimized from the BP86/def2-TZVP computational model. The Ru-NO bonding mechanism will be determined through of the Energy Decomposition Analysis, complemented by Natural Orbitals for Chemical Valence methodology.

Scientific publications

(5)

(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)

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. (11/07623-8, 17/24856-2, 19/00543-0, 13/08293-7, 15/22338-9)

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. (13/08293-7, 19/00543-0, 11/07623-8, 15/22338-9, 17/24856-2)

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. (11/07623-8, 19/00543-0, 17/24856-2, 13/08293-7)

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. (11/07623-8, 17/24856-2, 19/00543-0, 15/11714-0, 13/08293-7, 17/18238-4)

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. (19/00543-0, 17/24856-2, 11/07623-8)