Title of article :
Theoretical study of the molecular structure for zirconium complexes
Author/Authors :
M ?ngeles D??az-D??ez، نويسنده , , Antonio Mac??as-Garc??a، نويسنده , , Guadalupe Silvero، نويسنده , , Ruth Gordillo، نويسنده , , Ricardo Caruso، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2003
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 of two zirconium complexes, [Zr(OH)6]2− and [Zr(OH)5(OCH2CH2CH3)]2−, are explored. Vibration frequencies and properties of nuclear magnetic resonance are theoretically studied.
Keywords :
A. Precursors , A. Sol–gel processes , D. ZrO2 , Computational study , DFT , molecular structure
Journal title :
Ceramics International
Journal title :
Ceramics International
