Density Functional Theory (DFT) study on the pyrolysis of cellulose: The pyran ring breaking mechanism

Density Functional Theory (DFT) was employed to analyze the possible mechanism for pyran ring breaking during cellulose pyrolysis. The calculated results suggested that the easiest way for pyran ring breaking in cellulose chain was through the Retro-Aldol mechanism (with C3O formed). The structural diagram of the transitional state for this mechanism was shown as follows.