Molecular design and theoretical properties of Nitramine based molecules as potential High Energy Materials

EasyChair Preprint 1907

Abstract

The discovery of new high energy materials with improved performance than the existing is high demanding and challenging area for the chemists. Especially, the molecules with higher density exhibits higher detonation pressure. Hence, designing the molecules with higher density is a key factor before initiating the synthesis. It has been observed that the molecules of cyclic and caged structures possess higher density compared to acyclic molecules due to packed molecular arrangement. Furthermore, the increase in the number of C-N and N-N bonds in the structure increases the energy of molecule resulting in the higher detonation pressure. Density functional theory (DFT) is a widely used quantum mechanical modelling method to investigate the electronic structure of the molecule. In order to meet the requirements of high energy materials, six nitramine based molecules were designed and investigated the physical properties using DFT calculations. All the six molecules were shown better or comparable properties than the existing HEMs. Herein we describe the computational results of designed molecules and possible synthetic route of most promising molecules. The designed molecules have been optimized using Gaussian 09Error! Bookmark not defined. software, using B3LYP 6-311G++(d,p) level of theory. The structures have optimized with no imaginary frequencies. The optimized structures have been put for Polymorph calculations for density estimation, using Material Studio (v.08). The heats of formation have been estimated using semi-empirical method PM7, using MOPAC16 software. The detonation parameters have been estimated using BKW-EOS using EXPLO5 software. All the calculations are done in gas phase at room temperature.

Keyphrases: DFT calculation, Design, Explossive applications, High Energy Materials, Theoritical Properties

@booklet{EasyChair:1907,
  author    = {Parimi Ashutosh and Satheesh Maroju and Rajasekhar Koorella},
  title     = {Molecular design and theoretical properties of Nitramine based molecules as potential High Energy Materials},
  howpublished = {EasyChair Preprint 1907},
  year      = {EasyChair, 2019}}