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Titanium butoxide sol-gel structures are stabilized through water and alcohol via weak interactions: a DFT-QTAIM
Mónica A Vidales-Hurtado1, Chérif F Matta2, Mario A Sánchez-Rosas3,4
1Centro de Investigación en Ciencia Aplicada y Tecnología Avanzada, Unidad Queretaro, Instituto Politécnico Nacional, Colinas del Cimatario 141, Santiago de Querétaro, 76090, México. mvidales@ipn.mx.
Journal of Molecular Modeling
|March 3, 2026
Summary
Computational simulations confirm that water and alcohol molecules stabilize titanium butoxide oligomers, explaining the thermo-reversible sol-gel transition through hydrogen bonding networks.
Area of Science:
- Materials Science
- Computational Chemistry
- Physical Chemistry
Background:
- Thermo-reversible sol-gel transitions in titanium butoxide-based materials are experimentally observed.
- Gel formation is linked to nitrate ion interactions with titanium and hydrogen bonding with solvent molecules.
- Previous work proposed oligomer formation as the mechanism for gelation.
Purpose of the Study:
- To computationally confirm the experimentally predicted oligomer formation mechanism in titanium butoxide sol-gel systems.
- To elucidate the role of solvent molecules in stabilizing the oligomer structure.
- To analyze the hydrogen bonding network involved in the gelation process.
Main Methods:
- Density Functional Theory (DFT) simulations were performed on titanium butoxide monomers and dimers.
- Geometry optimization was conducted using the PBE functional and Slater DZP basis set.
- Quantum Theory of Atoms in Molecules (QTAIM) analysis and IR spectra were calculated for stable structures.
Main Results:
- DFT-QTAIM calculations confirm the formation of oligomers by linking titanium butoxide monomers.
- Water and/or alcohol molecules act as bridges between monomers, stabilizing the oligomer structure via weak bonds.
- QTAIM analysis revealed an extensive hydrogen bonding network involving nitrates and other functional groups.
Conclusions:
- The study confirms the oligomer formation mechanism for thermo-reversible sol-gel transitions in titanium butoxide systems.
- Hydrogen bonding interactions, mediated by solvent molecules, are crucial for stabilizing the gel structure.
- The findings provide a deeper understanding of the molecular-level processes governing these sol-gel transitions.
Keywords:
Density functional theory (DFT)QTAIMSol–gelThermo-reversibleTitanium alkoxideTitanium oxideMore Related Videos
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