Theoretical calculation of bond dissociation energies and heats of formation for nitromethane and polynitromethanes with density functional theory

2006 ◽  
Vol 107 (3) ◽  
pp. 515-521 ◽  
Author(s):  
Xinfang Su ◽  
Xinlu Cheng ◽  
Yonggang Liu ◽  
Qinghuan Li
Keyword(s):  
Density Functional Theory ◽  
Theoretical Calculation ◽  
Density Functional ◽  
Heats Of Formation ◽  
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.

Anion-Induced Assembly of Five-Coordinated Mercury(II) Complexes and Density Functional Theory Calculations to Study Bond Dissociation Energies of Long Hg−N Bonds

2010 ◽  
Vol 10 (4) ◽  
pp. 1767-1776 ◽  
Author(s):  
Hong-Ping Zhou ◽  
Xiao-Ping Gan ◽  
Xian-Lei Li ◽  
Zhao-Di Liu ◽  
Wen-Qian Geng ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Bond Dissociation Energies ◽  
Functional Theory ◽  
Bond Dissociation ◽  
Dissociation Energies

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

Computation of bond dissociation energies of substituted methanes with density functional theory

1996 ◽  
Vol 37 (36) ◽  
pp. 6473-6474 ◽  
Author(s):  
Branko S. Jursic ◽  
Jack W. Timberlake ◽  
Paul S. Engel
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Bond Dissociation Energies ◽  
Functional Theory ◽  
Bond Dissociation ◽  
Dissociation Energies
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