15N NMR shifts of eumelanin building blocks in water: a combined quantum mechanics/statistical mechanics approach

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dc.creatorOliveira, Leonardo Bruno Assis
dc.creatorFonseca, Tertius Lima da
dc.creatorCabral, Benedito Jose Costa
dc.date.accessioned2023-05-30T15:00:18Z
dc.date.available2023-05-30T15:00:18Z
dc.date.issued2020
dc.description.abstractTheoretical results for the magnetic shielding of protonated and unprotonated nitrogens of eumelanin building blocks including monomers, dimers, and tetramers in gas phase and water are presented. The magnetic property in water was determined by carrying out Monte Carlo statistical mechanics sampling combined with quantum mechanics calculations based on the gauge-including atomic orbitals approach. The results show that the environment polarization can have a marked effect on nitrogen magnetic shieldings, especially for the unprotonated nitrogens. Large contrasts of the oligomerization effect on magnetic shielding show a clear distinction between eumelanin building blocks in solution, which could be detected in nuclear magnetic resonance experiments. Calculations for a π-stacked structure defined by the dimer of a tetrameric building block indicate that unprotonated N atoms are significantly deshielded upon π stacking, whereas protonated N atoms are slightly shielded. The results stress the interest of NMR experiments for a better understanding of the eumelanin complex structure.pt_BR
dc.identifier.citationOLIVEIRA, Leonardo Bruno Assis; FONSECA, Tertius L.; CABRAL, Benedito J. C. 15N NMR shifts of eumelanin building blocks in water: a combined quantum mechanics/statistical mechanics approach. Molecules, Basel, v. 25, n. 16, e3616, 2020. DOI: 10.3390/molecules25163616. Disponível em: https://pubmed.ncbi.nlm.nih.gov/32784827/. Acesso em: 29 maio 2023.pt_BR
dc.identifier.doi10.3390/molecules25163616
dc.identifier.issne- 1420-3049
dc.identifier.urihttp://repositorio.bc.ufg.br/handle/ri/22634
dc.language.isoengpt_BR
dc.publisher.countrySuicapt_BR
dc.publisher.departmentInstituto de Física - IF (RMG)pt_BR
dc.rightsAcesso Abertopt_BR
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/*
dc.subjectEumelaninpt_BR
dc.subjectNMRpt_BR
dc.subjectPhotoprotective pigmentspt_BR
dc.subjectSolvent effectspt_BR
dc.subject15N NMR shielding constantspt_BR
dc.subjectπ stackingpt_BR
dc.title15N NMR shifts of eumelanin building blocks in water: a combined quantum mechanics/statistical mechanics approachpt_BR
dc.typeArtigopt_BR

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