DFT Analysis of the Formation of a Titanium n-Butoxide Derivative [[Ti[O(CH2)3CH3]2Cl·OH]2]2 through OH Bridge Formation and Molecular Interactions between Butoxy Groups

The structural changes of titanium n-butoxide derivatives in coatings prepared from a mixture of titanium butoxide in concentrated hydrochloric acid, which contains a five-coordinated titanium complex (Ti[O(CH2)3CH3]3Cl·H2O), are investigated using density functional theory calculations. Initially,...

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Bibliographic Details
Published in:Chemistry letters 2022-02, Vol.51 (2), p.173-176
Main Author: Koike, Katsuhiko
Format: Article
Language:English
Subjects:
Butanol
Density functional theory
Dimers
Hydrochloric acid
Mathematical analysis
Molecular interactions
Titanium
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Summary:The structural changes of titanium n-butoxide derivatives in coatings prepared from a mixture of titanium butoxide in concentrated hydrochloric acid, which contains a five-coordinated titanium complex (Ti[O(CH2)3CH3]3Cl·H2O), are investigated using density functional theory calculations. Initially, the complex is stabilized owing to dimer formation through molecular interactions. Subsequently, stabilization occurs due to OH bridge formation upon butanol elimination. The two dimers then unite to form [[Ti[O(CH2)3CH3]2Cl·OH]2]2 owing to the molecular interactions between the butoxy groups.
ISSN:0366-7022
1348-0715
DOI:10.1246/cl.210662