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

• 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
• ISSN: 0928-0707; 1573-4846
• DOI: 10.1007/s10971-011-2622-5

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.