Abstract
In this study we investigate the silylation of OH groups with different silazanes. In particular we use density functional theory and the nudged elastic band method to study the different reaction mechanisms. For the silylation reaction of hexamethyldisilazane and trimethylaminosilane with silanol, the minimum energy paths as well as the activation and reaction energies are discussed in detail. From minimum energy reaction paths we found that all studied silazanes react exothermically. Bis(dimethylamino)dimethylsilane shows the most exothermic silylation reaction with the lowest activation energies. Therefore, it is a good candidate for the chemical repair of porous films in the semiconductor k-restoring process.
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