A novel model for prediction of stability constants of the thiosemicarbazone ligands with different types of toxic heavy metal ions using structural parameters and multivariate linear regression method.

A novel model is presented for reliable estimation of the stability constants of the thiosemicarbazone ligands with different types of toxic heavy metal ions (log β) in an aqueous solution, which has wide usage in environmental safety and ecotoxicology applications. The biggest reported data of log β for 120 metalthiosemicarbazone complexes are used for deriving and testing the novel model. In contrast to available methods where they need the two-dimensional (2D) and three-dimensional (3D) complex molecular descriptors as well as expert users and computer codes, the novel correlation uses four additive and two non-additive structural parameters of thiosemicarbazone ligands.

A simple approach for predicting impact sensitivity of polynitroheteroarenes.

A new method has been introduced to predict impact sensitivity of different types of polynitroheteroarenes which can include nitropyridine, nitroimidazole, nitropyrazole, nitrofurazane, nitrooxadiazole, nitro-1,2,4-triazole, nitro-1,2,3-trazole and nitropyrimidine explosives. The model is based on the number of carbons and hydrogens as well as specific structural parameters that can increase or decrease impact sensitivity. The new method has been applied to 67 polynitroheteroarenes which have different structural parameters.

Predicting activation energy of thermolysis of polynitro arenes through molecular structure.

The paper presents a new method for activation energy or the Arrhenius parameter E(a) of the thermolysis in the condensed state for different polynitro arenes as an important class of energetic molecules. The methodology assumes that E(a) of a polynitro arene with general formula C(a)H(b)N(c)O(d) can be expressed as a function of optimized elemental composition as well as the contribution of specific molecular structural parameters. The new method can predict E(a) of the thermolysis under conditions of Soviet Manometric Method (SMM), which can be related to the other convenient methods.

Determination of performance of non-ideal aluminized explosives.

Non-ideal explosives can have Chapman-Jouguet (C-J) detonation pressure significantly different from those expected from existing thermodynamic computer codes, which usually allows finding the parameters of ideal detonation of individual high explosives with good accuracy. A simple method is introduced by which detonation pressure of non-ideal aluminized explosives with general formula C(a)H(b)N(c)O(d)Al(e) can be predicted only from a, b, c, d and e at any loading density without using any assumed detonation products and experimental data. Calculated detonation pressures show good agreement with experimental values with respect to computed results obtained by complicated computer code.