Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5393238 | Computational and Theoretical Chemistry | 2015 | 44 Pages |
Abstract
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.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Minhua Zhang, Zhongfeng Geng, Yingzhe Yu,