Substituent Effects on the C−H Bond Dissociation Energy of Toluene. A Density Functional Study

1996 ◽  
Vol 61 (2) ◽  
pp. 746-750 ◽  
Author(s):  
Yun-Dong Wu ◽  
Chui-Ling Wong ◽  
Kyle W. K. Chan ◽  
Guo-Zhen Ji ◽  
Xi-Kui Jiang
Keyword(s):  
Bond Dissociation Energy ◽  
Dissociation Energy ◽  
Density Functional ◽  
Substituent Effects ◽  
Functional Study ◽  
Density Functional Study ◽  
Bond Dissociation

Investigations into Laccase-Mediator Delignification of Kraft Pulps

Holzforschung ◽  
1999 ◽  
Vol 53 (5) ◽  
pp. 498-502 ◽  
Author(s):  
J. Sealey ◽  
A.J. Ragauskas ◽  
T.J. Elder
Keyword(s):  
Bond Dissociation Energy ◽  
Dissociation Energy ◽  
Kraft Pulp ◽  
Substituent Effects ◽  
Computational Results ◽  
Kraft Pulps ◽  
Bond Dissociation ◽  
Structure Activity ◽  
Softwood Kraft Pulp

SummaryThe structure activity effects of 1-hydroxy benzotriazole and phthalimide derivatives as mediators for laccase were studied. Using a softwood kraft pulp it was shown that the N-hydroxy unit is a key component of 1-hydroxybenzotriazole for efficient laccase mediator delignification to occur. It was also found that the 1-hydroxybenzotriazole structure was very sensitive to substituent effects with respect to laccase-mediator delignification. Computational results from PM3 indicate that the bond dissociation energy, and electronic factors of the radical may contribute to the efficiency of the mediator for LMS delignification.

Substituent effects on furan-phenylene copolymer for photovoltaic improvement: A density functional study

2018 ◽  
Vol 510 ◽  
pp. 60-69 ◽  
Author(s):  
Nuttaporn Janprapa ◽  
Viwat Vchirawongkwin ◽  
Chinapong Kritayakornupong
Keyword(s):  
Density Functional ◽  
Substituent Effects ◽  
Functional Study ◽  
Density Functional Study
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