Triethylsilanol:  Molecular Conformations and Role of the Hydrogen-Bonding Oligomerization in Its Vibrational Spectra

We report a theoretical study of the molecular structure of the triethylsilanol molecule and a thorough conformational analysis of the species following the Boltzmann's distribution law. The vibrational spectra of the title molecule have been assigned by means of the combined use of experimenta...

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Bibliographic Details
Published in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2008-02, Vol.112 (7), p.1545-1551
Main Authors: Montejo, Manuel, Ureña, Francisco Partal, Márquez, Fernando, López González, Juan Jesús
Format: Article
Language:English
Subjects:
Computer Simulation
Hydrogen Bonding
Models, Chemical
Molecular Conformation
Silanes - chemistry
Spectroscopy, Fourier Transform Infrared - methods
Spectrum Analysis, Raman - methods
Vibration
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Summary:We report a theoretical study of the molecular structure of the triethylsilanol molecule and a thorough conformational analysis of the species following the Boltzmann's distribution law. The vibrational spectra of the title molecule have been assigned by means of the combined use of experimental data obtained from IR and Raman spectra and theoretical DFT calculations with the subsequent implementation of the SQMFF methodology. The role of hydrogen bonding in the shifting of the vibrational bands of the silanol group in the spectra of the liquid phase is discussed using a model of triethylsilanol dimer.
ISSN:1089-5639
1520-5215
DOI:10.1021/jp710237k