Theoretical study of the molecular structure for zirconium complexes

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

doi:10.1016/S0272-8842(02)00189-X

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 journal › Article › peer-review

12 Scopus citations

Abstract

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 language	English (US)
Pages (from-to)	471-475
Number of pages	5
Journal	Ceramics International
Volume	29
Issue number	4
DOIs	https://doi.org/10.1016/S0272-8842(02)00189-X
State	Published - 2003

Keywords

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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10.1016/S0272-8842(02)00189-X

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abstract = "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.",

keywords = "A. Precursors, A. Sol-gel processes, Computational study, D. ZrO, DFT, Molecular structure",

author = "{{\'A}ngeles D{\'i}az-D{\'i}ez}, M. and Antonio Mac{\'i}as-Garc{\'i}a and Guadalupe Silvero and Ruth Gordillo and Ricardo Caruso",

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T1 - Theoretical study of the molecular structure for zirconium complexes

AU - Ángeles Díaz-Díez, M.

AU - Macías-García, Antonio

AU - Silvero, Guadalupe

AU - Gordillo, Ruth

AU - Caruso, Ricardo

PY - 2003

Y1 - 2003

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AB - 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.

KW - A. Precursors

KW - A. Sol-gel processes

KW - Computational study

KW - D. ZrO

KW - DFT

KW - Molecular structure

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DO - 10.1016/S0272-8842(02)00189-X

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SP - 471

EP - 475

JO - Ceramics International

JF - Ceramics International

IS - 4

ER -

Theoretical study of the molecular structure for zirconium complexes

Abstract

Keywords

ASJC Scopus subject areas

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