Please use this identifier to cite or link to this item: http://www.repositorio.ufop.br/handle/123456789/8124
Title: 99Tc NMR as a promising technique for structural investigation of biomolecules : theoretical studies on the solvent and thermal effects of phenylbenzothiazole complex.
Authors: Mancini, Daiana Teixeira
Souza, Eugenio F.
Caetano, Melissa Soares
Ramalho, Teodorico de Castro
Keywords: Phenylbenzothiazole
Theoretical study
Solvent and thermal effect
Issue Date: 2014
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, v. 52, p. 129-137, 2014. Disponível em:<http://onlinelibrary.wiley.com/doi/10.1002/mrc.4043/abstract> . Acesso em: 16 jun. 2017.
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.
URI: http://www.repositorio.ufop.br/handle/123456789/8124
metadata.dc.identifier.uri2: http://onlinelibrary.wiley.com/doi/10.1002/mrc.4043/abstract
ISSN: 1097458X
Appears in Collections:DEQUI - Artigos publicados em periódicos

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