Theoretical study of the molecular structure for zirconium complexes

M. Ángeles Díaz-Díez, Antonio Macías-García, Guadalupe Silvero, Ruth Gordillo, Ricardo Caruso

Research output: Contribution to journalArticlepeer-review

12 Scopus citations


The work constituted a study guided to the design of the molecular geometry of ZrO2 gels aided by computer based calculations (density functional theory). The electronic and spectroscopic properties of two zirconium complexes were explored. Vibration frequencies and properties of nuclear magnetic resonance were theoretically studied.

Original languageEnglish (US)
Pages (from-to)471-475
Number of pages5
JournalCeramics International
Issue number4
StatePublished - Jan 1 2003


  • A. Precursors
  • A. Sol-gel processes
  • Computational study
  • D. ZrO
  • DFT
  • Molecular structure

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites
  • Process Chemistry and Technology
  • Surfaces, Coatings and Films
  • Materials Chemistry


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