Abstract
The existence of areas of strongly positive electrostatic potential in the central regions of the molecular surface of high-energy molecules is a strong indicator that these compounds are very sensitive towards detonation. Development of high-energy compounds with reduced sensitivity towards detonation and high efficiency is hard to achieve since the energetic molecules with high performance are usually very sensitive. Here we used Density Functional Theory (DFT) calculations to study a series of bis(acetylacetonato) and nitro-bis(acetylacetonato) complexes and to elucidate their potential application as energy compounds with moderate sensitivities. We calculated electrostatic potential maps for these molecules and analyzed values of positive potential in the central portions of molecular surfaces in the context of their sensitivity towards detonation. Results of the analysis of the electrostatic potential demonstrated that nitro-bis(acetylacetonato) complexes of Cu and Zn have similar values of electrostatic potential in the central regions (25.25 and 25.06 kcal/mol, respectively) as conventional explosives like TNT (23.76 kcal/mol). Results of analysis of electrostatic potentials and bond dissociation energies for the C-NO2 bond indicate that nitro-bis(acetylacetonato) complexes could be used as potential energetic compounds with satisfactory sensitivity and performance.
Highlights
The design and preparation of new High-Energy Materials (HEM) with improved stability and satisfactory performance attracted extensive attention of scientists working in the field of energy compounds over the last few decades [1,2,3,4]
Results of the analysis of the electrostatic potentials for the series of bis(acetylacetonato) and nitro-bis(acetylacetonato) complexes of Ni, Co, Cu, Zn, and V demonstrated that the values of electrostatic potentials in the central areas of molecular surfaces become significantly more positive upon the addition of the NO2 groups to the acetylacetonato ligands
Obtained results for studied nitro-bis(acetylacetonato) complexes demonstrated that nitrobis(acetylacetonato) complexes of copper (II) and zinc (II) have electrostatic potential values in the central regions of molecules similar to the same values of conventional nitroaromatic explosives, while the nitro-bis(acetylacetonato) oxovanadium (IV) complex has significantly higher values of electrostatic potential in the center of the molecular surface
Summary
The design and preparation of new High-Energy Materials (HEM) with improved stability and satisfactory performance attracted extensive attention of scientists working in the field of energy compounds over the last few decades [1,2,3,4]. Many classical explosives fall into the categories of nitroaromatic or nitroaliphatic compounds, these energetic molecules usually have very high sensitivities towards detonation. The main challenge in the development of new HEM compounds is achieving the balance between high and low sensitivity towards detonation, since energy compounds with good performance are usually very sensitive towards mechanical stimuli [2]. Establishing control over the impact sensitivities of energetic molecules is very challenging because many electronic and crystalline factors affect the sensitivities of HEM molecules towards detonation. Some of the most important factors that affect HEM sensitivities towards detonation are energy content, oxygen balance, voids, and free space per molecule in the crystal lattice, hydrogen bonding, and positive values of electrostatic potential in the central regions of the molecular surface [3,12,13,14,15]
Sign-in/Register to view highlights & summary Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
