The Thermal Investigation, Thermokinetic Analysis and Antimicrobial Activity of Two New Energetic Materials Obtained from Nucleophilic Substitution of Nitro Pyridine Ring

Abstract

2-Chloro-3 and 5-dinitropyridine were put into reaction with hydrazine and 3-aminopyrazole to obtain two new highly nitrogenous energetic substances. These energetic substances are; N(3,5-dinitropyridyn-2-yl) hydrazine (I), and N(3,5dinitropyridyn-2-yl)3-aminopyrazole (II). These substances were characterized with element analysis, mass spectroscopy, IR spectroscopy, 1 HNMR and 13 CNMR methods. Besides, the substances were analyzed with TG and thermal decomposition mechanisms were interpreted. Apart from these, isothermal and thermal kinetic analysis methods were used to reveal out the activation energies and Arrhenius pre-exponential factors. Thermodynamic parameters of decomposition reactions were measured by using these values. Nitrofuroxane ring was concluded to be the sub-product in thermal decomposition reactions. Gaussian 09 software algorithms were used to measure the standard formation enthalpy values of the two energetic substances. Using these values, the reaction enthalpy value of the thermal decomposition reaction according to Hess's law and the result obtained was compared with the value obtained from the differential scanning calorimetry method. Experimental and theoretical results were observed to be similar. In addition to these, antimicrobial effects of the highly nitrogenous energetic substances were measured for 5 different bacteria and their antifungal effects were measured for one type of fungus. As they were highly nitrogenous, the bacteria were found to be using the nitrogen in these substances for nutritional purpose.

Prediction of standard enthalpies of formation of boron nitride nanocones

“…At times when it is difficult to accomplish experimental measurements, we can use theoretical chemical models for calculation of thermochemical parameters. Efforts have been made to predict the enthalpy of formation of chemical structures by quantum chemistry methods [26][27][28][29].…”