COMPUTATIONAL STUDY OF FIRST HYPERPOLARIZABILITY OF RUTHENIUM COMPLEXES WITH POTENTIAL TECHNOLOGICAL APPLICATION

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  • Presentation type: Exposição de Pôster
  • Track: Química Teórica - TEO
  • Keywords: First hyperpolarizability; ruthenium complexes; DFT; Basis Set;

Authors:

  • 1 Universidade Federal do Rio de Janeiro
  • 2 Universidade Federal de Juiz de Fora

COMPUTATIONAL STUDY OF FIRST HYPERPOLARIZABILITY OF RUTHENIUM COMPLEXES WITH POTENTIAL TECHNOLOGICAL APPLICATION

Júlio de Paula Campbell Oliveira

Federal University of Rio de Janeiro

Abstract

We evaluate the influence of level of theory and basis sets for metal/ligands in predicting first hyperpolarizability of ruthenium complexes with potential technological application.

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