Document Detail

DFT modeling, UV-Vis and IR spectroscopic study of acetylacetone-modified zirconia sol-gel materials.
MedLine Citation:
PMID:  21989960     Owner:  NLM     Status:  MEDLINE    
Theoretical and spectroscopic studies of a series of monomeric and dimeric complexes formed through the modification of a zirconium butoxide precursor with acetylacetone and subsequent hydrolysis and/or condensation have been performed by applying DFT/B3LYP/6-31++G(d) and highly accurate RI-ADC(2) methods as well as IR and UV-Vis transmittance and diffuse reflectance spectroscopies. Based on DFT model calculations and simulated and experimental UV-Vis and IR spectra of all the studied structures, the most probable building units of the Zr(IV)-AcAc gel were predicted: the dimeric double hydroxo-bridged complex Zr(2)(AcAc)(2)(OH)(4)(OH)(2br) 9 and the monooxo-bridged complex Zr(2)(AcAc)(2)(OH)(4)O(br)·2H(2)O 12. In both structures, the two AcAc ligands are coordinated to one Zr atom. It was shown that building units 9 and 12 determine the photophysical and vibrational properties of the gel material. The observed UV-Vis and IR spectra of Zr(IV)-AcAc gel were interpreted and a relation between the spectroscopic and structural data was derived. The observed UV-Vis bands at 315 nm and 298/288 nm were assigned to partial ligand-metal transitions and to intra-/inter-AcAc ligand transitions, respectively.
Ivelina Georgieva; Nina Danchova; Stoyan Gutzov; Natasha Trendafilova
Publication Detail:
Type:  Journal Article; Research Support, Non-U.S. Gov't     Date:  2011-10-12
Journal Detail:
Title:  Journal of molecular modeling     Volume:  18     ISSN:  0948-5023     ISO Abbreviation:  J Mol Model     Publication Date:  2012 Jun 
Date Detail:
Created Date:  2012-05-28     Completed Date:  2012-09-20     Revised Date:  2013-03-15    
Medline Journal Info:
Nlm Unique ID:  9806569     Medline TA:  J Mol Model     Country:  Germany    
Other Details:
Languages:  eng     Pagination:  2409-22     Citation Subset:  IM    
Institute of General and Inorganic Chemistry, Bulgarian Academy of Sciences, Sofia, Bulgaria.
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MeSH Terms
Computer Simulation*
Coordination Complexes / chemistry*
Hydrogen Bonding
Models, Molecular*
Molecular Conformation
Pentanones / chemistry*
Quantum Theory
Spectrophotometry, Infrared
Spectrophotometry, Ultraviolet
Zirconium / chemistry*
Reg. No./Substance:
0/Coordination Complexes; 0/Gels; 0/Pentanones; 46R950BP4J/acetylacetone; 7440-67-7/Zirconium; S38N85C5G0/zirconium oxide

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine

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