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.

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 polyglycerine polynitrates for potential high-energy plasticizers of propellants

2019 ◽  
Vol 97 (4) ◽  
pp. 287-295
Author(s):  
Guixiang Wang ◽  
Yimin Xu ◽  
Wenjing Zhang ◽  
Chuang Xue ◽  
Xuedong Gong
Keyword(s):  
Bond Dissociation Energy ◽  
Dissociation Energy ◽  
Density Functional ◽  
Specific Impulse ◽  
High Energy ◽  
Detonation Properties ◽  
Solid Propellants ◽  
Bond Dissociation ◽  
The Stability ◽  
Energetic Plasticizers

Polyglycerine polynitrates such as nitroglycerine can be used as energetic plasticizers of propellants. In this study, 29 derivatives of nitroglycerine are investigated at the B3LYP/6-31G* level of the density functional theory. The corrected theoretical densities ([Formula: see text]) are predicted and are found to be very close to the experimental values. Detonation properties are calculated using the modified Kamlet–Jacobs equations and the specific impulse (Is) is evaluated according to the maximum exothermic principle. A new parameter K, which is the product of Is and [Formula: see text], is proposed to evaluate the overall energetic characteristics of compounds. Thermal stability is discussed by calculating the bond dissociation energies or bond dissociation energy barriers. The O–NO2 bond has the smallest bond dissociation energy and is the trigger bond for each of the studied compounds. The influence of the –ONO2 and –CH2–O–CH2–CH(ONO2)– groups, which is useful for design of new high energy plasticizers, is also discussed. Comprehensively considering the energetic properties and the stability, DGPN, DGHN, TriGHeptaN, TriGON, TriGNN, TetraGNN, TetraGDeN, TetraGUN, and TetraGDoN are possibly better energetic plasticizers of solid propellants than nitroglycerine.

Theoretical study of the CH bond dissociation energy of C2H

1990 ◽  
Vol 173 (4) ◽  
pp. 367-370 ◽  
Author(s):  
Charles W. Bauschlicher ◽  
Stephen R. Langhoff
Keyword(s):  
Bond Dissociation Energy ◽  
Dissociation Energy ◽  
Theoretical Study ◽  
Bond Dissociation

scholarly journals Theoretical study of the CH bond dissociation energy of acetylene

1990 ◽  
Vol 171 (1-2) ◽  
pp. 42-48 ◽  
Author(s):  
Charles W. Bauschlicher ◽  
Stephen R. Langhoff ◽  
Peter R. Taylor
Keyword(s):  
Bond Dissociation Energy ◽  
Dissociation Energy ◽  
Theoretical Study ◽  
Bond Dissociation
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