Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/341692
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dc.contributor.CRUESPUNIVERSIDADE ESTADUAL DE CAMPINASpt_BR
dc.contributor.authorunicampMorgon, Nelson Henrique-
dc.typeOutro documentopt_BR
dc.titleHow does the acidic milieu interfere in the capability of ruthenium nitrosyl complexes to release nitric oxide?pt_BR
dc.contributor.authorOrenha, Renato Pereira-
dc.contributor.authorMorgon, Nelson Henrique-
dc.contributor.authorContreras-García, Julia-
dc.contributor.authorSilva, Graziele Cappato Guerra-
dc.contributor.authorNagurniak, Glaucio Régis-
dc.contributor.authorPiotrowski, Maurício Jeomar-
dc.contributor.authorCaramori, Giovanni Finoto-
dc.contributor.authorMuñoz-Castro, Alvaro Muñoz-Castro-
dc.contributor.authorParreira, Renato Luis Tame-
dc.subjectHidrogêniopt_BR
dc.subjectÓxido nítricopt_BR
dc.subjectRutêniopt_BR
dc.subjectEntropiapt_BR
dc.subjectLigação de hidrogêniopt_BR
dc.subjectTeoria quânticapt_BR
dc.subject.otherlanguageHydrogenpt_BR
dc.subject.otherlanguageNitric oxidept_BR
dc.subject.otherlanguageRutheniumpt_BR
dc.subject.otherlanguageEntropypt_BR
dc.subject.otherlanguageHydrogen bondingpt_BR
dc.subject.otherlanguageQuantum theorypt_BR
dc.description.abstractThe nitric oxide (NO) molecule is involved in a large number of biological routes. Thus, there is increasing interest in improving the understanding of the NO release mechanisms. One of the traditional NO release mechanisms involves (i) [Ru(NO)(NH3)5]3+ + e− → [Ru(NO)(NH3)5]2+ and (ii) [Ru(NO)(NH3)5]2+ + H2O → [Ru(H2O)(NH3)5]2+ + NO chemical reactions. Another possibility is associated with light irradiation: (iii) [Ru(NO)(NH3)5]3+ + H2O + hν → [Ru(H2O)(NH3)5]3+ + NO, aided by the Ru(dπ) → π*(NO) electronic transition, which decreases the π back-donation process in the Ru–NO chemical bond. The influence of the acid environment in which these chemical reactions typically occur experimentally has been explored in (iv) [Ru(NO)(NH3)5]2+ + H3O+ → [Ru(HNO)(NH3)5]3+ + H2O; and (v) [Ru(HNO)(NH3)5]3+ + H2O → [Ru(H2O)(NH3)5]3+ + HNO reactions. Reaction (v), supported by eight explicit water molecules, is the most propitious to occur. The HNO charge obtained from the atomic polar tensor scheme is close to zero. The methods of quantum theory of atoms in molecules and non-covalent interactions reveal that the HNO leaving group interacts with two water molecules through partially covalent or ionic chemical bonds. The HNO → NO conversion after the release from ruthenium molecules is thermodynamically feasible. The electronic spectrum of the structure [Ru(HNO)(NH3)5]3+ has, unlike the [Ru(NO)(NH3)5]3+ molecule, the Ru(dπ) → π*(NO) transition with an appropriate absorbance. Therefore, the proton increases the capability of ruthenium complexes to release nitric oxide after the chemical reduction reaction or the light-supported chemical reactionpt_BR
dc.relation.ispartofNew journal of chemistry: a journal for new directions in chemistrypt_BR
dc.publisher.cityCambridgept_BR
dc.publisher.countryReino Unidopt_BR
dc.publisherRoyal Society of Chemistrypt_BR
dc.date.issued2020-
dc.language.isoengpt_BR
dc.description.volume44pt_BR
dc.description.issuenumber3pt_BR
dc.description.firstpage773pt_BR
dc.description.lastpage779pt_BR
dc.rightsFechadopt_BR
dc.sourceSCOPUSpt_BR
dc.identifier.issn1144-0546pt_BR
dc.identifier.eissn1369-9261pt_BR
dc.identifier.doi10.1039/c9nj04643gpt_BR
dc.identifier.urlhttps://pubs.rsc.org/en/content/articlelanding/2020/nj/c9nj04643gpt_BR
dc.description.sponsorshipCONSELHO NACIONAL DE DESENVOLVIMENTO CIENTÍFICO E TECNOLÓGICO - CNPQpt_BR
dc.description.sponsorshipCOORDENAÇÃO DE APERFEIÇOAMENTO DE PESSOAL DE NÍVEL SUPERIOR - CAPESpt_BR
dc.description.sponsorshipFUNDAÇÃO DE AMPARO À PESQUISA DO ESTADO DE SÃO PAULO - FAPESPpt_BR
dc.description.sponsorshipFUNDAÇÃO DE AMPARO À PESQUISA DO ESTADO DO RIO GRANDE DO SUL - FAPERGSpt_BR
dc.description.sponsordocumentnumber001; 2011/07623-8; 2017/24856; 22019/00543-0; 2013/08293-7pt_BR
dc.description.sponsordocumentnumber306297/2018-3; 311963/2017-0; 303581/2018-2pt_BR
dc.description.sponsordocumentnumberNão tempt_BR
dc.description.sponsordocumentnumberNão tempt_BR
dc.date.available2020-05-19T13:58:59Z-
dc.date.accessioned2020-05-19T13:58:59Z-
dc.description.provenanceSubmitted by Susilene Barbosa da Silva (susilene@unicamp.br) on 2020-05-19T13:58:59Z No. of bitstreams: 0. Added 1 bitstream(s) on 2020-08-27T19:15:52Z : No. of bitstreams: 1 2-s2.0-85078439258.pdf: 1822086 bytes, checksum: 538c7d35a666f1a565d51acd140549ae (MD5)en
dc.description.provenanceMade available in DSpace on 2020-05-19T13:58:59Z (GMT). No. of bitstreams: 0 Previous issue date: 2020en
dc.identifier.urihttp://repositorio.unicamp.br/jspui/handle/REPOSIP/341692-
dc.contributor.departmentDepartamento de Físico-Químicapt_BR
dc.contributor.unidadeInstituto de Químicapt_BR
dc.subject.keywordCoordination compoundpt_BR
dc.subject.keywordRuthenium complexpt_BR
dc.subject.keywordUnclassified drugpt_BR
dc.subject.keywordThermodynamicspt_BR
dc.identifier.source2-s2.0-85078439258pt_BR
dc.creator.orcid0000-0002-8349-8179pt_BR
dc.type.formCapítulo de livropt_BR
dc.description.sponsorNoteThis study was financed in part by the Coordenação de Aperfeiçoamento de Pessoal de Nível Superior – Brasil (CAPES) Finance Code 001. RLTP, RPO, GCGS and NHM thank grants 2011/07623-8, 2017/24856-2, 2019/00543-0, and 2013/08293-7 São Paulo Research Foundation (FAPESP) for the financial support. GN and MJP thank the Rio Grande do Sul Research Foundation (FAPERGS), National Council for Scientific and Technological Development (CNPq, 306297/2018-3). GFC and NHM thank CNPq (311963/2017-0, and 303581/2018-2, respectively) for the research fellowship. JCG thanks CALSIMLAB under the public grant ANR-11-LABX-0037-01, overseen by the French National Research Agency (ANR) as part of the Investissements d'Avenir program (reference: ANR-11-IDEX-0004-02)pt_BR
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