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Journal of Chemistry
Volume 2017 (2017), Article ID 8102812, 8 pages
https://doi.org/10.1155/2017/8102812
Research Article

Exploring EPR Parameters of 99Tc Complexes for Designing New MRI Probes: Coordination Environment, Solvent, and Thermal Effects on the Spectroscopic Properties

1Department of Chemistry, Federal University of Lavras, P.O. Box 3037, 37200-000 Lavras, MG, Brazil
2Center for Basic and Applied Research, Faculty of Informatics and Management, University of Hradec Kralove, Hradec Kralove, Czech Republic

Correspondence should be addressed to Teodorico C. Ramalho; rb.alfu.iqd@oet

Received 1 December 2016; Accepted 22 March 2017; Published 14 June 2017

Academic Editor: Pasquale Longo

Copyright © 2017 Bruna T. L. Pereira et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Abstract

We have evaluated the solvent and thermal effects on spectroscopic parameters of 99Tc complexes coordinated to explicit water molecules. Molecular dynamics simulations were performed followed by hyperfine coupling constant calculations (). Our results show a significant increase of , which demonstrates that the studied compounds can be promising contrast agents in MRI.