Species Favorability and Methodology Approximations for the Zn:D2EHPA System

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Details
  • Presentation type: Apresentação de Pôster / Poster Communications
  • Track: Density Functional Theory
  • Keywords: solvent extraction; organometallics; Molecular modeling;

Authors:

  • 1 CETEM
  • 2 Centro de Tecnologia Mineral
  • 3 CETEM - Centro de Tecnologia Mineral
  • 4 Faculdade de Filosofia, Ciências e Letras / Fundação Técnico-Educacional Souza Marques - FTESM
  • 5 Universidade Federal do Rio de Janeiro

Species Favorability and Methodology Approximations for the Zn:D2EHPA System

Alexandre Pereira

CETEM

Abstract

We used DFT to define that the Zn2L4 system is more stable than the ZnL2 one.
The utilization of a reduced organic radical is a valid approximation.
Grimme's corrections are indispensable to a reliable result.

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Author

Alexandre Pereira

Boa Noite Jorge, muito obrigado!
Fico feliz pelo retorno!