Please use this identifier to cite or link to this item: http://repositorio.ufla.br/jspui/handle/1/41158
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dc.creatorRamalho, Teodorico C.-
dc.creatorPereira, Douglas H.-
dc.creatorThiel, Walter-
dc.date.accessioned2020-05-24T19:58:43Z-
dc.date.available2020-05-24T19:58:43Z-
dc.date.issued2011-10-13-
dc.identifier.citationRAMALHO, T. C.; PEREIRA, D. H.; THIEL, W. Thermal and solvent effects on nmr indirect spin-spin coupling constants of a prototypical chagas disease drug. The Journal of Physical Chemistry A, [S.l.], v. 115, n. 46, p. 13504-13512, Oct. 2011. DOI: 10.1021/jp201576u.pt_BR
dc.identifier.urihttps://pubs.acs.org/doi/10.1021/jp201576upt_BR
dc.identifier.urihttp://repositorio.ufla.br/jspui/handle/1/41158-
dc.description.abstractNMR J-couplings across hydrogen bonds reflect the static and dynamic character of hydrogen bonding. They are affected by thermal and solvent effects and can therefore be used to probe such effects. We have applied density functional theory (DFT) to compute the NMR nJ(N,H) scalar couplings of a prototypical Chagas disease drug (metronidazole). The calculations were done for the molecule in vacuo, in microsolvated cluster models with one or few water molecules, in snapshots obtained from molecular dynamics simulations with explicit water solvent, and in a polarizable dielectric continuum. Hyperconjugative and electrostatic effects on spin–spin coupling constants were assessed through DFT calculations using natural bond orbital (NBO) analysis and atoms in molecules (AIM) theory. In the calculations with explicit solvent molecules, special attention was given to the nature of the hydrogen bonds formed with the solvent molecules. The results highlight the importance of properly incorporating thermal and solvent effects into NMR calculations in the condensed phase.pt_BR
dc.languageen_USpt_BR
dc.publisherAmerican Chemical Society (ACS)pt_BR
dc.rightsrestrictAccesspt_BR
dc.sourceThe Journal of Physical Chemistry Apt_BR
dc.subjectSolventspt_BR
dc.subjectNoncovalent interactionspt_BR
dc.subjectSolution chemistrypt_BR
dc.subjectChemical calculationspt_BR
dc.subjectMoleculespt_BR
dc.titleThermal and solvent effects on nmr indirect spin-spin coupling constants of a prototypical chagas disease drugpt_BR
dc.typeArtigopt_BR
Appears in Collections:DQI - Artigos publicados em periódicos

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