Density functional theory calculations on S―S bond dissociation energies of disulfides

2015 ◽  
Vol 29 (1) ◽  
pp. 6-13 ◽  
Author(s):  
Yi-Meng Yang ◽  
Hai-Zhu Yu ◽  
Xiao-Hui Sun ◽  
Zhi-Min Dang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Bond Dissociation Energies ◽  
Functional Theory ◽  
Bond Dissociation ◽  
Dissociation Energies

HOMOLYTIC C–H BOND DISSOCIATION ENERGIES OF HTPB BINDER NETWORK

2009 ◽  
Vol 08 (03) ◽  
pp. 519-528 ◽  
Author(s):  
SONGNIAN LI ◽  
LUOXIN WANG ◽  
YONG LIU ◽  
XINLIN TUO ◽  
XIAOGONG WANG
Keyword(s):  
Density Functional Theory ◽  
Structural Analysis ◽  
Density Functional ◽  
Bond Dissociation Energies ◽  
Functional Theory ◽  
Bond Dissociation ◽  
Dissociation Energies ◽  
Tertiary Carbon ◽  
Carbon Radicals ◽  
Secondary Carbon

The C – H bond dissociation energies (BDEs) of hydroxyl-terminated polybutadiene (HTPB) binder have been computed using ab initio and density functional theory methods. Five different HTPB carbon radicals were produced by the ruptures of different C – H bonds. The structural analysis of radicals and the calculated BDEs showed that the studied C – H bonds could be divided into three groups. It was found that the weakest C – H bonds were those on the tertiary carbon atom linked to a vinyl function. The next were those on the secondary carbon attached to a vinyl function. The dissociation of these two kinds of C – H bonds determines the structure of the ultimate products during the aging of HTPB binder. The most stable C – H bonds were those in the methylene that were attached to the saturated carbon atoms.

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