Computational study of ruthenium-nitosyl compounds

• Grant number: 11/20351-7
• Support Opportunities: Scholarships in Brazil - Doctorate (Direct)
• Start date: March 01, 2012
• End date: March 01, 2017
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Sergio Emanuel Galembeck
• Grantee: Renato Pereira Orenha
• Host Institution: Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto (FFCLRP). Universidade de São Paulo (USP). Ribeirão Preto , SP, Brazil
• Associated scholarship(s): 15/15176-2 - How to tune the Ru-NO coordination bond: insight from Kohn-Sham molecular orbital theory and energy decomposition analyses, BE.EP.DD

Abstract

This project is intended to contribute to the understanding of the electronic structure and the stability of metal complexes which have Ru-NO group. Initially the tetramino ruthenium-nitrosyl complexes with simple ligands, such as Cl-, OH2, OH-, py (pyridine), pz (pyrazine) isn (isonicotinamide) and inaH (acid 4-pyridinecarboxylic) for Ru(II) e Ru(III). These studies should allow a better understanding of the trans effect for these complex and canonical forms which present the greatest weight. Latter, RuNO complexes with cyclam polydentate ligand will be studied. Besides the ground-state electronic structure, electronic spectra should also be calculated and analyzed. (AU)

Scientific publications

(12)

(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; SANTIAGO, REGIS TADEU; ANDRADE HAIDUKE, ROBERTO LUIZ; GALEMBECK, SERGIO EMANUEL. How computational methods and relativistic effects influence the study of chemical reactions involving Ru-NO complexes?. Journal of Computational Chemistry, v. 38, n. 12, p. 883-891, MAY 2017. (15/15176-2, 14/23714-1, 10/18743-1, 11/20351-7, 08/02677-0)

ORENHA, RENATO P.; VESSECCHI, RICARDO; GALEMBECK, SERGIO E.. The influence of the negative hyperconjugation is relevant for the analysis of the pi-pi{*} conjugation with the mono-substitution and di-substitution of H2C= by O= and/or HN= in trans-buta-1,3-diene?. STRUCTURAL CHEMISTRY, v. 29, n. 3, p. 847-857, JUN 2018. (11/20351-7, 14/23604-1, 08/02677-0, 15/15176-2, 09/08712-4, 14/50265-3)

ORENHA, RENATO P.; GALEMBECK, SERGIO E.. How does the pH influences the Ru-NO coordination compounds?. International Journal of Quantum Chemistry, v. 119, n. 20, OCT 15 2019. (14/50265-3, 15/15176-2, 11/20351-7, 08/02677-0)

GALEMBECK, SERGIO E.; CARAMORI, GIOVANNI F.; MISTURINI, ALECHANIA; GARCIA, LEONE C.; ORENHA, RENATO P.. Metal-Ligand Bonding Situation in Ruthenophanes Containing Multibridged Cyclophanes. Organometallics, v. 36, n. 18, p. 3465-3470, SEP 25 2017. (15/15176-2, 11/20351-7, 14/50265-3, 08/02677-0)

ORENHA, RENATO P.; GALEMBECK, SERGIO E.. Molecular Orbitals of NO, NO+, and NO-: A Computational Quantum Chemistry Experiment. Journal of Chemical Education, v. 91, n. 7, p. 1064-1069, JUL 2014. (09/08712-4, 11/20351-7, 08/02677-0)

ORENHA, RENATO PEREIRA; VESSECCHI, RICARDO; GALEMBECK, SERGIO E.. The resonance of cation and anion radicals with multiple conjugated bonds. STRUCTURAL CHEMISTRY, v. 26, n. 2, p. 365-373, APR 2015. (09/08712-4, 11/20351-7, 08/02677-0)

ORENHA, RENATO P.; ROCHA, MARCUS V. J.; POATER, JORDI; GALEMBECK, SERGIO E.; BICKELHAUPT, F. MATTHIAS. Nature of the Ru-NO Coordination Bond: Kohn-Sham Molecular Orbital and Energy Decomposition Analysis. CHEMISTRYOPEN, v. 6, n. 3, p. 410-416, JUN 2017. (15/15176-2, 11/20351-7, 14/50265-3, 08/02677-0)

ORENHA, RENATO P.; VESSECCHI, RICARDO; GALEMBECK, SERGIO E.. The influence of the negative hyperconjugation is relevant for the analysis of the pi-pi* conjugation with the mono-substitution and di-substitution of H2C= by O= and/or HN= in trans-buta-1,3-diene?. STRUCTURAL CHEMISTRY, v. 29, n. 3, p. 11-pg., 2018-06-01. (08/02677-0, 09/08712-4, 14/50265-3, 15/15176-2, 14/23604-1, 11/20351-7)

ORENHA, RENATO PEREIRA; SANTIAGO, REGIS TADEU; ANDRADE HAIDUKE, ROBERTO LUIZ; GALEMBECK, SERGIO EMANUEL. How computational methods and relativistic effects influence the study of chemical reactions involving Ru-NO complexes?. Journal of Computational Chemistry, v. 38, n. 12, p. 9-pg., 2017-05-01. (08/02677-0, 10/18743-1, 15/15176-2, 14/23714-1, 11/20351-7)

ORENHA, RENATO P.; CARAMORI, GIOVANNI F.; MISTURINI, ALECHANIA; GALEMBECK, SERGIO E.. Shedding light on the electronic structure of [Ru((6)-C16H16)(NH3)(3)](2+) complex: a computational insight. Journal of Molecular Modeling, v. 25, n. 1, JAN 2019. (15/15176-2, 11/20351-7, 08/02677-0)

ORENHA, RENATO PEREIRA; TFOUNI, ELIA; GALEMBECK, SERGIO EMANUEL. How does the total charge and isomerism influence the Ru-NO ammine complexes?. Physical Chemistry Chemical Physics, v. 20, n. 19, p. 13348-13356, MAY 21 2018. (11/20351-7, 08/02677-0, 15/15176-2, 06/53266-4, 14/50265-3)

ORENHA, RENATO P.; GREGORIO, LETICIA R. SAN; GALEMBECK, SERGIO E.. Computational study of the interaction between NO, NO+, and NO- with H2O. Journal of Molecular Modeling, v. 22, n. 11, NOV 2016. (15/15176-2, 11/20351-7, 14/50265-3, 08/02677-0)

Academic Publications

(References retrieved automatically from State of São Paulo Research Institutions)

ORENHA, Renato Pereira. Computational study of ruthenium-nitrosyl compounds. 2017. Doctoral Thesis - Universidade de São Paulo (USP). Faculdade de Filosofia, Ciências e Letras de Ribeirão Preto (PCARP/BC) Ribeirão Preto.