Ab-initio Study of Citrate Ion as an Oxygen-Rich Complexing Agent.

Authors

  • Armando G Rojas-Hernandez University of Sonora
  • Aned De Leon University of Sonora
  • Rafael A Sabory-Garcia University of Sonora
  • Rafael Ramirez-Bon CINVESTAV
  • Dainet Berman-Mendoza University of Sonora
  • Santos J Castillo University of Sonora

DOI:

https://doi.org/10.17344/acsi.2019.5534

Keywords:

HOMO/LUMO surfaces, complexing agent, CdS, citrate ion

Abstract

Theoretical studies on conformational analysis, geometry optimizations and frequencies for citrate at the MP2/LANL2DZ level portrait it as a promising candidate for a complexing agent for cadmium (II) ion (Cd2+) and cadmium sulfide (CdS). Natural Bond Orbital (NBO) charges, Delocalization Indices, HOMO/LUMO gaps and surfaces along with absolute electronegativity values were employed to analyze the interactions among the configurations obtained. The most stable structures involved the interaction between the LUMO of Cd2+/CdS and the most dense region of the HOMO of the citrate ion.

Author Biographies

Armando G Rojas-Hernandez, University of Sonora

Department of Research on Physics

Aned De Leon, University of Sonora

Department of Biochemistry

Rafael A Sabory-Garcia, University of Sonora

Department of Research on Physics

Rafael Ramirez-Bon, CINVESTAV

CINVESTAV

Dainet Berman-Mendoza, University of Sonora

Department of Research on Physics

Santos J Castillo, University of Sonora

Department of Research on Physics

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Published

20.03.2020

Issue

Vol. 67 No. 1 (2020)

Section

Materials science

License

Except where otherwise noted, articles in this journal are published under the Creative Commons Attribution 4.0 International License