Analysis of Solvent Structure and Solute Charge Polarization over Pt(IV) complexes in water solutions

- 343017
Poster Presentation
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Abstract

The abstract provides information about the procedure utilized in the analysis of solvent structure and solute charge polarization in water solvation of Pt(IV) complexes. In addition, it presents the differences between the RDF peaks obtained from Monte Carlo calculations with water as solvent and the deviations in the charges per configuration in the first cycle of polarization among the two methods of charge calculation employed, ChelpG and NBO.

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Programme
14:00 to 15:30 on 09/16/2026
Room 4 and 5
Institutions
  • 1 Universidade Federal de Itajubá (UNIFEI)
  • 2 Universidade Federal de Itajubá | (Federal University of Itajubá)
Track
  • TL05 - Theoretical and Computational Inorganic Chemistry
Keywords
Pt(IV) Complexes
Monte Carlo calculation
Solute Polarization