Heats of formation of some alkylthio radicals

1970 ◽  
Vol 48 (3) ◽  
pp. 395-400 ◽  
Author(s):  
D. H. Fine ◽  
J. B. Westmore
Keyword(s):  
Heats Of Formation ◽  
Dissociation Energies ◽  
Self Consistent

From a comparison of the dissociation energies of carbon–oxygen and carbon–sulfur bonds in alcohols, thioalcohols, ethers, and thioethers, a self-consistent set of values for the heats of formation of the methylthio-, ethylthio-, n-butylthio-, iso-butylthio-, sec-butylthio-, t-butylthio-, phenylthio-, and benzylthio-radicals is derived.

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.

Cohesion, Compound Formation and Phase Diagrams from First Principles

1982 ◽  
Vol 19 ◽  
Author(s):  
A. R. Williams ◽  
C. D. Gelatt ◽  
J. W. D. Connolly ◽  
V. L. Moruzzi
Keyword(s):  
Transition Metal ◽  
Phase Diagrams ◽  
First Principles ◽  
Formation Process ◽  
Energy Band ◽  
Empirical Formula ◽  
Heats Of Formation ◽  
Disordered Materials ◽  
Compound Formation ◽  
Self Consistent

ABSTRACTThe physical picture of cohesion and compound formation provided by parameter-free, self-consistent, energy-band calculations will be described. For transition-metal elements, the calculations allow us to “see” which electrons are holding the solid together and which are holding it apart. For compounds, calculated heats of formation agree well with available measurements and are in general agreement with those given by Miedema's empirical formula. (The agreement with Miedema is paradoxical, in that Miedema's conception of the formation process differs qualitatively from ours.) Preliminary, but very encouraging, results of efforts to extend the analysis to disordered materials and to the calculation of phase diagrams are described.

scholarly journals Computational Study on Substituteds-Triazine Derivatives as Energetic Materials

2012 ◽  
Vol 9 (2) ◽  
pp. 583-592 ◽  
Author(s):  
Vikas D. Ghule ◽  
S. Radhakrishnan ◽  
Pandurang M. Jadhav ◽  
Surya P. Tewari
Keyword(s):  
Thermal Stability ◽  
Energetic Materials ◽  
Density Functional ◽  
Crystal Packing ◽  
Computational Study ◽  
Heats Of Formation ◽  
Dissociation Energies ◽  
The Density Functional Theory ◽  
Triazine Derivatives ◽  
Derivatives Of

s-Triazine is the essential candidate of many energetic compounds due to its high nitrogen content, enthalpy of formation and thermal stability. The present study explores s-triazine derivatives in which different -NO2, -NH2and -N3substituted azoles are attached to the triazine ring via C-N linkage. The density functional theory is used to predict geometries, heats of formation and other energetic properties. Among the designed compounds, -N3derivatives show very high heats of formation. The densities for designed compounds were predicted by using the crystal packing calculations. Introduction of -NO2group improves density as compared to -NH2and -N3, their order of increasing density can be given as NO2>N3>NH2. Analysis of the bond dissociation energies for C-NO2, C-NH2and C-N3bonds indicates that substitutions of the -N3and -NH2group are favorable for enhancing the thermal stability ofs-triazine derivatives. The nitro and azido derivatives of triazine are found to be promising candidates for the synthetic studies.

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.

Ionisierungs- und Auftrittspotentialmessungen an Dialkylsulfoxiden

1975 ◽  
Vol 30 (3) ◽  
pp. 340-346
Author(s):  
Peter Potzinger ◽  
Heinz-Ulrich Stracke ◽  
Wolfgang Küpper ◽  
Klaus Gollnick
Keyword(s):  
Dissociation Energy ◽  
Heats Of Formation ◽  
Kcal Mole ◽  
Dissociation Energies ◽  
Fragment Ions ◽  
A Value

Ionisation- and appearance potentials of some dialkylsulfoxides and their major fragment ions were determined. In addition to the determination of dissociation energies in the ions and heats of formation of the ions and ionic fragments, a value of 66 kcal/mole for the C-S dissociation energy in neutral dialkyl sulfoxides was obtained.

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