Computational study of the Tc-99 NMR chemical shift

Vol 2, 2023 - 165880
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Abstract

The 99mTechnetium (99mTc) is the most used element in radiopharmaceuticals designed for imaging diagnosis. The Nuclear Magnetic Resonance (NMR) spectroscopy is widely used to monitor the chemical surroundings of 99Tc complexes. This study aims to evaluate relevant aspects for predicting the Tc-99 NMR chemical shift (δ99Tc), such as level of theory, basis set, relativistic and solvent effects.

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Institutions
  • 1 Universidade Federal do Rio de Janeiro
Track
  • Development and/or implementation of Method/Theory
Keywords
Radiopharmaceutical; Technetium; NMR; computational protocol