Determinación de la estractura molecular de geles mediante cálculos computacionales

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

doi:10.3989/cyv.2004.v43.i2.574

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 journal › Article › peer-review

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 contribution	Determination of gels molecular structure by computational calculations
Original language	Spanish
Pages (from-to)	480-482
Number of pages	3
Journal	Boletin de la Sociedad Espanola de Ceramica y Vidrio
Volume	43
Issue number	2
DOIs	https://doi.org/10.3989/cyv.2004.v43.i2.574
State	Published - 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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10.3989/cyv.2004.v43.i2.574

Cite this

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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.",

keywords = "Computational study, DFT, Molecular structure, Sol-gel",

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year = "2004",

doi = "10.3989/cyv.2004.v43.i2.574",

language = "Spanish",

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pages = "480--482",

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AU - Díaz-Díez, M. Á

AU - Macías-García, A.

AU - Silvero, G.

AU - Gordillo, R.

AU - Caruso, R.

PY - 2004

Y1 - 2004

N2 - 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.

AB - 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.

KW - Computational study

KW - DFT

KW - Molecular structure

KW - Sol-gel

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VL - 43

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JO - Boletin de la Sociedad Espanola de Ceramica y Vidrio

JF - Boletin de la Sociedad Espanola de Ceramica y Vidrio

IS - 2

ER -

Determinación de la estractura molecular de geles mediante cálculos computacionales

Abstract

Keywords

ASJC Scopus subject areas

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