caa a22 4500 605513627 CHVBK 20210128100701.0 cr unu---uuuuu 210128e20151101xx s 000 0 eng 10.1007/s00894-015-2846-3 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2846-3 Molecular design and screening of energetic nitramine derivatives [Elektronische Daten] [Alka Devi, Sonal Deswal, Srinivas Dharavath, Vikas Ghule] Six nitramines (N1-6) were designed with all possible arrangements of N-NO2 groups on a cyclic skeleton and structural optimization was performed using the density functional theory (DFT). We observed that all nitramines have high positive heats of formation proportionate to the number of N−NO2 groups in their molecular structure. Among the designed nitramines, N5 and N6 have crystal densities of 1.77 and 1.81gcm−3, respectively, which lead to reasonable respective detonation velocities (D = 8.70 and 9.07kms−1) and detonation pressures (P = 33.23 and 36.57GPa) comparable to those of RDX. To understand the relationship between sensitivity and molecular structure, bond dissociation energies, impact sensitivities (h 50), free space in crystal lattice, imbalance between the positive and negative surface potentials and heats of detonation (Q) were investigated. The comparable performance of N5 and N6 with RDX highlights the potential application of these nitramine derivatives as high energy materials and also supports the advantage of N-N bonds in the backbone and substitution of N-NO2 groups. Graphical Abstract Electrostatic potential on the 0.001 electron/bohr3 molecular surface of N6 Springer-Verlag Berlin Heidelberg, 2015 Nitramine nationallicence Heat of formation nationallicence Detonation nationallicence Impact sensitivity nationallicence Bond dissociation energy nationallicence Devi Alka Department of Chemistry, National Institute of Technology, 136119, Kurukshetra, Haryana, India aut Deswal Sonal Department of Chemistry, National Institute of Technology, 136119, Kurukshetra, Haryana, India aut Dharavath Srinivas Advanced Centre of Research in High Energy Materials (ACRHEM), University of Hyderabad, 500046, Hyderabad, India aut Ghule Vikas Department of Chemistry, National Institute of Technology, 136119, Kurukshetra, Haryana, India aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/11(2015-11-01), 1-7 1610-2940 21:11<1 2015 21 894 https://doi.org/10.1007/s00894-015-2846-3 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2846-3 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Devi Alka Department of Chemistry, National Institute of Technology, 136119, Kurukshetra, Haryana, India aut NATIONALLICENCE 700 1- Deswal Sonal Department of Chemistry, National Institute of Technology, 136119, Kurukshetra, Haryana, India aut NATIONALLICENCE 700 1- Dharavath Srinivas Advanced Centre of Research in High Energy Materials (ACRHEM), University of Hyderabad, 500046, Hyderabad, India aut NATIONALLICENCE 700 1- Ghule Vikas Department of Chemistry, National Institute of Technology, 136119, Kurukshetra, Haryana, India aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/11(2015-11-01), 1-7 1610-2940 21:11<1 2015 21 894