Determinación de la estractura molecular de geles mediante cálculos computacionales

Translated title of the contribution: Determination of gels molecular structure by computational calculations

M. Á Díaz-Díez, A. Macías-García, G. Silvero, R. Gordillo, R. Caruso

Research output: Contribution to journalArticle

1 Scopus citations

Abstract

This work constitutes 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 (molecular vibrational frequencies, and 1H and 13C NMR spectra) of two zirconium complexes, [Zr(OH)6]2 and [Zr(OH)5(OCH2CH2CH3)]2, are explored.

Translated title of the contributionDetermination of gels molecular structure by computational calculations
Original languageSpanish
Pages (from-to)480-482
Number of pages3
JournalBoletin de la Sociedad Espanola de Ceramica y Vidrio
Volume43
Issue number2
DOIs
StatePublished - Jan 1 2004

Keywords

  • Computational study
  • DFT
  • Molecular structure
  • Sol-gel

ASJC Scopus subject areas

  • Ceramics and Composites
  • Mechanics of Materials
  • Industrial and Manufacturing Engineering

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