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Silylation of cellobiose as a model reaction for the synthesis of silylated cellulose [Elektronski vir] : a DFT and PM3 approachSpirk, Stefan ...The object of the present study is the isodesmic reaction of cellobiose (the repeating unit in cellulose) with different kinds of silanes, R-SiH3, to form silylated cellobiose (Cello-SiH3) and the ... corresponding alcohols (R-OH). The size and the chemical reactivity of the substituent R is varied as well as the position where O-silylation at the cellobiose takes place. In contrast to experimental observations where the O6 position is favored for silylation, for the computed reactions, energy differences are smaller than 3 kcal/mol for the different positions at the B3LYP/6-311G* as well as at the B3LYP/6-311+G* level of theory. Depending on the silane, reaction energies in a range from -17 kcal/mol (R=NHSiH3) and +18 kcal/mol (R=F) have been calculated. In addition, semi-empirical calculations on the PM3 level of theory have been performed. These results are set into contrast with the results derived from DFT calculations to assess whether semi-empirical methods may be useful for the description of larger systems containing silylated cellobiose units.Source: The 15th International Electronic Conference on Synthetic Organic Chemistry (ECSOC-15), 1-30 November 2011 [Elektronski vir] ([10] str.)Type of material - conference contributionPublish date - 2011Language - englishCOBISS.SI-ID - 15523350
Author
Spirk, Stefan |
Ehmann, Heike M. A. |
Ribitsch, Volker |
Stana-Kleinschek, Karin
Topics
silylation of cellobiose |
silanes |
DFT |
PM3
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Database name | Field | Year |
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Links to authors' personal bibliographies | Links to information on researchers in the SICRIS system |
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Spirk, Stefan | 34741 |
Ehmann, Heike M. A. | 33769 |
Ribitsch, Volker | 15077 |
Stana-Kleinschek, Karin | 07814 |
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