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

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• 作者：Manuel Montejo ; Francisco Partal Ureñ ; a ; Fernando M&aacute ; rquez ; Juan Jesú ; s Ló ; pez Gonz&aacute ; lez
• 刊名：Journal of Physical Chemistry A
• 出版年：2008
• 出版时间：February 21, 2008
• 年：2008
• 卷：112
• 期：7
• 页码：1545 - 1551
• 全文大小：102K
• 年卷期：v.112,no.7(February 21, 2008)
• ISSN：1520-5215

文摘

We report a theoretical study of the molecular structure of the triethylsilanol molecule and a thoroughconformational analysis of the species following the Boltzmann's distribution law. The vibrational spectra ofthe title molecule have been assigned by means of the combined use of experimental data obtained from IRand Raman spectra and theoretical DFT calculations with the subsequent implementation of the SQMFFmethodology. The role of hydrogen bonding in the shifting of the vibrational bands of the silanol group inthe spectra of the liquid phase is discussed using a model of triethylsilanol dimer.