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Theoretical studies on structure-property relationships of cellulose and nitrocellulose ***,stability and conductivity

Theoretical studies on structure-property relationships of cellulose and nitrocellulose ***,stability and conductivity

作     者:XIAO,He-Ming FAN,Jian-Fen LI,Yong-Fu East China Institute of Technology,Nanjing 210014 

作者机构:East China Institute of Technology Nanjing 210014 

出 版 物:《Chinese Journal of Chemistry》 (中国化学(英文版))

年 卷 期:1990年第8卷第5期

页      面:390-395页

核心收录:

学科分类:07[理学] 0703[理学-化学] 

主  题:Theoretical studies on structure-property relationships of cellulose and nitrocellulose I.Conformation stability and conductivity 

摘      要:The banding and electronic structures of a series of long-chain macromolecules of cellu- lose,2-,3-,6-mononitrocellulose,2,3-,2,6-,3,6-dinitrocellulose and trinitrocellulose as well as their structural units(***-,double-or three-ring systems)have been calculated by both the EH and CNDO/2 *** increase of molecular total energies is consistent with the decrease of their stabilities at the three conformations of gg,gt and *** Mulliken bond order of O—NO_2 bond is the samllest in each molecule at any of the three conformations,which indicates that this bond is the weakest,and supports the view of initial homolytic cleavage of O—NO_2 bond on slow thermal *** band gap at the edge of the first Brillouin zone far surpasses 5 eV for cellu- lose,and is less than 3 eV for mono-,di-,and *** results show that cellulose is a typical insulator,as we know,and it can be predicted that nitrocellulose has electric conductivity similar to that of semiconductor.

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