Please use this identifier to cite or link to this item: http://repositorio.ufla.br/jspui/handle/1/41174
metadata.artigo.dc.title: 99Tc NMR as a promising technique for structural investigation of biomolecules: theoretical studies on the solvent and thermal effects of phenylbenzothiazole complex
metadata.artigo.dc.creator: Mancini, Daiana T.
Souza, Eugenio F.
Caetano, Melissa S.
Ramalho, Teodorico C.
metadata.artigo.dc.subject: NMR
99Tc
Phenylbenzothiazole
DFT method
Theoretical study
Solvent effect
Thermal effect
Density functional theory
Nuclear magnetic resonance (NMR)
metadata.artigo.dc.publisher: Wiley
metadata.artigo.dc.date.issued: Jan-2014
metadata.artigo.dc.identifier.citation: MANCINI, D. T. et al. 99Tc NMR as a promising technique for structural investigation of biomolecules: theoretical studies on the solvent and thermal effects of phenylbenzothiazole complex. Magnetic Resonance in Chemistry, [S.l.], v. 52, p. 129-137, Jan. 2014. DOI: 10.1002/mrc.4043.
metadata.artigo.dc.description.abstract: The phenylbenzothiazole compounds show antitumor properties and are highly selective. In this paper, the 99Tc chemical shifts based on the (99mTc)(CO)3(NNO) complex conjugated to the antitumor agent 2‐(4′‐aminophenyl)benzothiazole are reported. Thermal and solvent effects were studied computationally by quantum‐chemical methods, using the density functional theory (DFT) (DFT level BPW91/aug‐cc‐pVTZ for the Tc and BPW91/IGLO‐II for the other atoms) to compute the NMR parameters for the complex. We have calculated the 99Tc NMR chemical shifts of the complex in gas phase and solution using different solvation models (polarizable continuum model and explicit solvation). To evaluate the thermal effect, molecular dynamics simulations were carried, using the atom‐centered density matrix propagation method at the DFT level (BP86/LanL2dz). The results highlight that the 99Tc NMR spectroscopy can be a promising technique for structural investigation of biomolecules, at the molecular level, in different environments.
metadata.artigo.dc.identifier.uri: https://onlinelibrary.wiley.com/doi/abs/10.1002/mrc.4043
http://repositorio.ufla.br/jspui/handle/1/41174
metadata.artigo.dc.language: en_US
Appears in Collections:DQI - Artigos publicados em periódicos

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