Journal ArticleDOI
Studies on Heats of Formation for Tetrazole Derivatives with Density Functional Theory B3LYP Method
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In this paper, the heat of formation for 49 tetrazole derivatives was calculated with the density functional theory (DFT) B3LYP method by means of designed isodemic and isogyric reactions.Abstract:
The heats of formation (HOF) for 49 tetrazole derivatives are calculated with the density functional theory (DFT) B3LYP method by means of designed isodemic and isogyric reactions. The average abso...read more
Citations
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Journal ArticleDOI
Quantitative measures of aromaticity for mono-, bi-, and tricyclic penta- and hexaatomic heteroaromatic ring systems and their interrelationships.
Journal ArticleDOI
Molecular design of 1,2,4,5-tetrazine-based high-energy density materials.
TL;DR: The results show that the -CN or -N3 group plays a very important role in increasing the HOF values of the 1,2,4,5-tetrazine derivatives, and three derivatives may be regarded as potential candidates of high-energy density materials (HEDMs).
Journal ArticleDOI
Computational Studies on Polynitrohexaazaadmantanes as Potential High Energy Density Materials
TL;DR: Considering the synthesis difficulty and the performance as an energetic compound, the B3LYP/6-31G method was employed to evaluate the heats of formation for PNHAAs by designing isodesmic reactions, and 2,4,6,8,10-pentanitrohexaazaadamantane was recommended as the target HEDM.
Journal ArticleDOI
Accurate thermochemical properties for energetic materials applications. II. Heats of formation of imidazolium-, 1,2,4-triazolium-, and tetrazolium-based energetic salts from isodesmic and lattice energy calculations
TL;DR: Energetic salts with the highest positive DeltaH(f)degrees' s are predicted for azido-containing cations, coupled with heterocyclic anions containing nitro substituents, respectively, which has interesting stabilization and destabilization effects.
Journal ArticleDOI
Computational studies on the infrared vibrational spectra, thermodynamic properties, detonation properties, and pyrolysis mechanism of octanitrocubane
Ji Zhang,Heming Xiao +1 more
TL;DR: In this paper, the molecular geometries, infrared vibrational spectra, and thermodynamic properties of octanitrocubane (ONC) are calculated using the density functional theory (DFT) method at the B3LYP/6-31G* level, and the calculated IR frequencies of ONC are scaled.
References
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Journal ArticleDOI
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
TL;DR: Numerical calculations on a number of atoms, positive ions, and molecules, of both open- and closed-shell type, show that density-functional formulas for the correlation energy and correlation potential give correlation energies within a few percent.
Journal ArticleDOI
Efficient diffuse function‐augmented basis sets for anion calculations. III. The 3‐21+G basis set for first‐row elements, Li–F
TL;DR: The relatively small diffuse function-augmented basis set, 3-21+G, is shown to describe anion geometries and proton affinities adequately as discussed by the authors.
Journal ArticleDOI
A Rapidly Convergent Descent Method for Minimization
Roger Fletcher,M. J. D. Powell +1 more
TL;DR: A number of theorems are proved to show that it always converges and that it converges rapidly, and this method has been used to solve a system of one hundred non-linear simultaneous equations.
Journal ArticleDOI
Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation
TL;DR: In this paper, a set of 148 molecules having well-established enthalpies of formation at 298 K is presented, referred to as the G2 neutral test set, including the 55 molecules whose atomization energies were used to test Gaussian-2 ~G2! theory.
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