Silylation of cellobi silylated ce Stefan Spirk 1,* , Heike M. A. E 1 Laboratory for Characterizat Mechanical Engi 2 Institute of Chemistry Members of th Abstract The object of the present stud cellulose) with different kind and the corresponding alcoh substituent R is varied as well In contrast to experimental ob the computed reactions, ener positions at the B3LYP/6-31 Depending on the silane, react kcal/mol (R=F) have been ca level of theory have been pe derived from DFT calculation the description of larger system Keywords: Cellobiose, DFT, iose as a model reaction for the s ellulose. A DFT and PM3 approa Ehmann 1 , Volker Ribitsch 2 , Karin Stana-Klein tion and Processing of Polymers, University of M ineering, Smetanova Ulica 17, 2000 Maribor, Slo y, University of Graz, Heinrichstraße 28, 8010 Gr he European Polysaccharide Network of Excellen E-Mail: stefan.spirk@uni-graz.at dy is the isodesmic reaction of cellobiose (th ds of silanes, R-SiH 3 , to form silylated cello hols (R-OH). The size and the chemical l as the position where O-silylation at the cell bservations where the O6 position is favored rgy differences are smaller than 3 kcal/mo 11G* as well as at the B3LYP/6-311+G tion energies in a range from -17 kcal/mol (R alculated. In addition, semi-empirical calcul erformed. These results are set into contra ns to assess whether semi-empirical methods ms containing silylated cellobiose units. PM3, Silanes, magnetically induced ring cur synthesis of ach. nschek 1 Maribor, Faculty of ovenia raz, Austria nce he repeating unit in obiose (Cello-SiH 3 ) l reactivity of the lobiose takes place. d for silylation, for ol for the different G* level of theory. R=NHSiH 3 ) and +18 lations on the PM3 ast with the results s may be useful for rrents