Theoretical Study of the Substituent Effects on the S−H Bond Dissociation Energy and Ionization Energy of 3-Pyridinethiol:  Prediction of Novel Antioxidant

2006 ◽  
Vol 110 (37) ◽  
pp. 10904-10911 ◽  
Author(s):  
Pham Cam Nam ◽  
Minh Tho Nguyen ◽  
Asit K. Chandra
Keyword(s):  
Bond Dissociation Energy ◽  
Dissociation Energy ◽  
Ionization Energy ◽  
Theoretical Study ◽  
Substituent Effects ◽  
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.

Bond dissociation energy controlled σ-bond metathesis in alkaline-earth-metal hydride catalyzed dehydrocoupling of amines and boranes: a theoretical study

2017 ◽  
Vol 4 (11) ◽  
pp. 1813-1820 ◽  
Author(s):  
Dongdong Xu ◽  
Chunhui Shan ◽  
Yingzi Li ◽  
Xiaotian Qi ◽  
Xiaoling Luo ◽  
...  
Keyword(s):  
Bond Dissociation Energy ◽  
Dissociation Energy ◽  
Metal Hydride ◽  
Bond Energy ◽  
Alkaline Earth ◽  
Theoretical Study ◽  
Earth Metal ◽  
Alkaline Earth Metal ◽  
Bond Dissociation

Alkaline-earth-metal could catalyse the dehydrocoupling procedure of N–H and B–H bond due to the low Ae–H bond energy. The direct σ-bond metathesis procedure is proved to be unfavourable.

Theoretical study on the stability and aromaticity in silapentafulvenes towards triplet ground state species

2020 ◽  
Vol 22 (8) ◽  
pp. 4668-4676 ◽  
Author(s):  
Jiashun Wu ◽  
Alvi Muhammad Rouf ◽  
Yuanyuan Huang ◽  
Danling Zhuang ◽  
Jun Zhu
Keyword(s):  
Bond Dissociation Energy ◽  
Dissociation Energy ◽  
Thermodynamic Stability ◽  
Ground State ◽  
Theoretical Study ◽  
Triplet Ground State ◽  
Bond Dissociation ◽  
The Stability ◽  
Relative Thermodynamic Stability

Aromaticity and bond dissociation energy are the origin of the relative thermodynamic stability of silapentafulvenes and their isomers.

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