STRUCTURE AND REACTIVITY OF CELLULOSE UNDER MICROWAVE EXPOSURE

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Abstract

Optimization of the structure of cellobiose and cellodextrose using quantum chemistry methods has been carried out. Energy profiles of the initial stages of bond breaking in the cellobiose molecule have been calculated using the relaxed scanning method. The Morse potential was used to estimate the dissociation energies and equilibrium bond lengths. The average dissociation energy of bonds in the cellobiose molecule increases in the following order: O–H, C–OC, C(cycle)–C(cycle), C(cycle)–C, C(cycle)–OH, C–H, C(cycle)–H, C–OH. The largest deviation from the mean value is observed for the hydroxyl group (relative deviation is 6%). Experimental study of the effect of microwave radiation on microcrystalline cellulose revealed a decrease in the number of hydroxyl groups in the solid product.

About the authors

S. A Ananicheva

Institute of Applied Physics, Russian Academy of Sciences

Email: bulanova@ipfran.ru
Nizhny Novgorod, Russia

A. B Alyeva

Institute of Applied Physics, Russian Academy of Sciences

Nizhny Novgorod, Russia

T. O Krapivnitskaya

Institute of Applied Physics, Russian Academy of Sciences

Nizhny Novgorod, Russia

E. I Preobrazhensky

Institute of Applied Physics, Russian Academy of Sciences

Nizhny Novgorod, Russia

S. V Zelentsov

Institute of Applied Physics, Russian Academy of Sciences; Lobachevsky NNGU

Email: zelentsov@chem.unn.ru
Nizhny Novgorod, Russia

N. Yu Peskov

Institute of Applied Physics, Russian Academy of Sciences; Lobachevsky NNGU

Nizhny Novgorod, Russia

M. Yu Glyavin

Institute of Applied Physics, Russian Academy of Sciences

Nizhny Novgorod, Russia

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