PREDICTING Co-59 NMR CHEMICAL SHIFT USING THE NMR-DKH BASIS SETS

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  • Presentation type: Apresentação Oral Assíncrona /Asynchronous Oral Communications
  • Track: Development and/or implementation of Method/Theory
  • Keywords: Cobalt Complexes; NMR parameters; basis sets;

Authors:

  • 1 Universidade Federal Fluminense
  • 2 Universidade Federal do Rio de Janeiro
  • 3 Universidade Federal de Juiz de Fora
  • 4 Departamento de Química Inorgânica / Instituto de Química / Universidade Federal Fluminense

PREDICTING Co-59 NMR CHEMICAL SHIFT USING THE NMR-DKH BASIS SETS

Matheus Gunar Gomes

Universidade Federal Fluminense

Abstract

The Co-59 is an NMR-active nucleus with the nuclear spin I = 7/2 and 100% of natural abundance.
Computational protocols were built using a set of six Co(III) compounds.
The final protocol, GIAO-B3LYP / NMR-DKH / IEF-PCM(UFF) // BB95 /LANL2DZ /jorge-DZP / IEF-PCM(UFF) presented a MRD only of 1.5% for a set of 8 studied Co(III)
complexes.

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Author

Matheus Gunar Gomes

Agradeço muito o reconhecimento!