Synthesis and structural study of ethylmethylsilanediol by quantum chemical calculations and IR and Raman spectroscopies

The intrinsic instability of small alkylsilanediols and their propensity toward self-condensation have been the main determiners of the scarce number of experimental works dealing with their synthesis and vibrational characterization. This is the case of the title compound, ethylmethylsilanediol (EM...

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Bibliographic Details
Published in:Journal of sol-gel science and technology 2012, Vol.61 (1), p.258-267
Main Authors: Rodríguez Ortega, M. P. G., Montejo, M., Marchal Ingraín, A., Márquez, F., López González, J. J.
Format: Article
Language:English
Subjects:
Ceramics
Chemistry
Chemistry and Materials Science
Colloidal gels. Colloidal sols
Colloidal state and disperse state
Composites
Conformational analysis
Exact sciences and technology
General and physical chemistry
Glass
Infrared radiation
Infrared spectroscopy
Inorganic Chemistry
Instability
Materials Science
Mathematical analysis
Nanotechnology
Natural Materials
Optical and Electronic Materials
Orbitals
Organic chemistry
Original Paper
Potential energy
Quantum chemistry
Raman spectra
Sol gel process
Stability
Synthesis
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Summary:The intrinsic instability of small alkylsilanediols and their propensity toward self-condensation have been the main determiners of the scarce number of experimental works dealing with their synthesis and vibrational characterization. This is the case of the title compound, ethylmethylsilanediol (EMSD), which preparation and purification is, to the best of our knowledge, firstly reported in the present work. Hence, we also report the first records of the IR and Raman spectra of the molecule that have been thoroughly analyzed and completely assigned with the support of DFT calculations. Further, as a previous step of the vibrational assignment, we accomplished a thorough conformational analysis that allowed indentifying five conformations that represent minima on the potential energy surface (PES) of the molecule, depending on the different arrangement that both, the alkyl side chain and the –OH groups, can adopt. Finally, natural bond orbital (NBO) calculations were implemented to justify the stability order and the calculated geometries for the set of conformers in terms of the stabilization derived from the anomeric effect.
ISSN:0928-0707
1573-4846
DOI:10.1007/s10971-011-2622-5