ISSN 0862-5468 (Print), ISSN 1804-5847 (online) 

Ceramics-Silikáty 37, (1) 43 - 48 (1993)


THE REACTIVITY OF ALKOXYSILANES STUDIED BY METHODS OF THEORETICAL CHEMISTRY
 
Vrbjarová Eva 1, Turi Nagy Ladislav 1, Pelikán Peter 2, Liška Marek 1
 
1 Institute of Inorganic Chemistry, Slovak Academy of Sciences, Dúbravská cesta 9, 842 36 Bratislava
2 Department of Physical Chemistry, Faculty of Chemical Technology, Slovak Technical University, Radlinského 91 812 37 Bratislava

A molecular geometry, a distribution of electron density and indices of reactivity of fifteen derivatives of alkoxysilanes Si(OH)x(OCH₃)y(OC₂H₅)z, (x+y+z=4) were calculated by semiepirical quantum-chemical MNDO method, with an aim to study their ability to undergo the hydrolysis reactions. The highest reactivities were obtained for tetramethoxy derivative for both possible reaction mechanisms, nucleophilic and electrophilic.


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