Validation of the Existence of Tetrameric Species of Potassium Trimethylsilanolate in the Gas Phase with a Theoretical Cluster Model: Role of the Counterion as Charge Localizer in the Structure
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- 作者：Manuel Montejo ; Aurora J. Cruz Cabeza ; Francisco Partal Ureñ ; a ; Fernando Má ; rquez ; Juan Jesú ; s Ló ; pez Gonzá ; lez
- 刊名：Journal of Physical Chemistry A
- 出版年：2007
- 出版时间：April 5, 2007
- 年：2007
- 卷：111
- 期：13
- 页码：2629 - 2633
- 全文大小：108K
- 年卷期：v.111,no.13(April 5, 2007)
- ISSN：1520-5215
文摘
We have investigated, theoretically, the structural properties of potassium trimethylsilanolate in the gas phaseat a B3LYP/6-31+G* level. For this purpose, a simplified ionic cluster model based on potassiumtrimethylsilanolate tetramers, proposed in the literature as the structural units of this compound in the solidstate, was developed. Furthermore, we compared the validity of the model with two simpler ones: a monomerof potassium trimethylsilanolate and a trimethylsilanolate anion in the gas phase. The developed ionic clustermodel was found to be best in reproducing the experimental structure of potassium trimethylsilanolate,supporting, at the same time, the existence of such tetrameric species (previously identified experimentallyfrom mass spectrometry data by Weiss et al.) in the gas phase. Finally, NBO calculations highlighted theimportant role of the potassium counterion as a charge localizer in the structure of these chemical species.