Quantum monte carlo study of heats of formation and bond dissociation energies of small hydrocarbons

2005 ◽  
Vol 37 (10) ◽  
pp. 583-592 ◽  
Author(s):  
A. C. Kollias ◽  
D. Domin ◽  
G. Hill ◽  
M. Frenklach ◽  
D. M. Golden ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Quantum Monte Carlo ◽  
Monte Carlo Study ◽  
Heats Of Formation ◽  
Bond Dissociation Energies ◽  
Bond Dissociation ◽  
Dissociation Energies

Experimental methods for measurement of bond dissociation energies and heats of formation of radicals

1951 ◽  
Vol 207 (1088) ◽  
pp. 5-13 ◽  
Keyword(s):  
Experimental Methods ◽  
Experimental Results ◽  
Heats Of Formation ◽  
Bond Dissociation Energies ◽  
Carrier Gas ◽  
Bond Dissociation ◽  
Dissociation Energies ◽  
Kinetics Of

The paper describes a pyrolytic method of investigating the kinetics of gaseous reactions in which toluene is used as a carrier gas. It is shown that the method is particularly suitable for the determination of bond dissociation energies. The scope of the method is illustrated by various examples. A list of bond dissociation energies obtained is given. The manner in which the experimental results obtained can be cross-checked, is indicated and illustrated by examples. The effects of various constitutional factors on the bond dissociation energies are discussed.

scholarly journals 1,2,5-Oxadiazole-1,2,3,4-Tetrazole Based High Energy Materials: Molecule Design and Screen

2020 ◽  
Author(s):  
Xinghui Jin ◽  
Menghui Xiao ◽  
Jianhua Zhou ◽  
Bingcheng Hu
Keyword(s):  
High Energy ◽  
High Energy Density ◽  
Heats Of Formation ◽  
Detonation Properties ◽  
Bond Dissociation Energies ◽  
Energy Materials ◽  
Thermal Stabilities ◽  
High Energy Materials ◽  
Bond Dissociation ◽  
Dissociation Energies

A series of 1,2,5-oxadiazole-1,2,3,4-tetrazole based high energy materials were theoretically designed and investigated. Their heats of formation, detonation properties and thermal stabilities were calculated by isodesmic reactions, Kamlet-Jacobs equations and bond dissociation energies, respectively. The results show that all the designed compounds possess high positive heats of formation and the –N=N–/–N3 substituents were found to be more helpful in improving the heats of formation than other substituents. The change tendency of densities, detonation pressures and detonation velocities were approximately the same to each other which suggests that values of densities were the key parameter to detonation properties rather than other parameters. In view of bond dissociation energies, the –CN/–NH2 substituents will be helpful to improve the thermal stabilities of the designed compounds while the other substituents/bridges will decrease their thermal stabilities to some extent. Take detonation properties and thermal stabilities into consideration, six compounds (C7, D3, D7, F7, G7 and H7) were selected as potential high energy density compounds since they had higher detonation properties and thermal stabilities than those of RDX. Finally, electronic structures (such as distribution of frontier molecular orbitals and electrostatic potentials) of the selected compounds were simulated to give a better understanding of these compounds.

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