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 Citation (Scopus)

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.

Original languageSpanish
Pages (from-to)480-482
Number of pages3
JournalBoletin de la Sociedad Espanola de Ceramica y Vidrio
Volume43
Issue number2
StatePublished - 2004

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Vibrational spectra
Zirconium
Molecular structure
Density functional theory
Gels
Nuclear magnetic resonance
Geometry

Keywords

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

ASJC Scopus subject areas

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

Cite this

Determinación de la estractura molecular de geles mediante cálculos computacionales. / Díaz-Díez, M. Á; Macías-García, A.; Silvero, G.; Gordillo, R.; Caruso, R.

In: Boletin de la Sociedad Espanola de Ceramica y Vidrio, Vol. 43, No. 2, 2004, p. 480-482.

Research output: Contribution to journalArticle

Díaz-Díez, MÁ, Macías-García, A, Silvero, G, Gordillo, R & Caruso, R 2004, 'Determinación de la estractura molecular de geles mediante cálculos computacionales', Boletin de la Sociedad Espanola de Ceramica y Vidrio, vol. 43, no. 2, pp. 480-482.
Díaz-Díez, M. Á ; Macías-García, A. ; Silvero, G. ; Gordillo, R. ; Caruso, R. / Determinación de la estractura molecular de geles mediante cálculos computacionales. In: Boletin de la Sociedad Espanola de Ceramica y Vidrio. 2004 ; Vol. 43, No. 2. pp. 480-482.
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