caa a22 4500 605513147 CHVBK 20210128100658.0 cr unu---uuuuu 210128e20150501xx s 000 0 eng 10.1007/s00894-015-2682-5 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2682-5 Energetic salts from nitroformate ion [Elektronische Daten] [Pandurang Jadhav, S. Radhakrishnan, Vikas Ghule, Raj Pandey] Development of new energetic salts is the key factor in replacing low performance compounds in conventional formulations of high explosives as well as propellants. Ten salts based on the nitroformate anion and various nitrogen-rich cations were designed and their geometric optimizations carried out using the density functional method. With reasonable oxygen balance (from −36% to 0%), heats of formation (47-624kJmol−1) and high densities (1.81-1.89gcm−3), the detonation velocity (D) and pressure (P) values of salts were calculated as 8.62-9.36kms−1 and 33.10-40.01GPa, respectively. Lastly, the nitroformate salts studied in this work are of prospective interest as high performance explosives. Graphical Abstract Formation of nitroformate salt from nitroformate anion and a nitrogen-rich cation Springer-Verlag Berlin Heidelberg, 2015 Nitroformate nationallicence Energetic salt nationallicence Lattice energy nationallicence Heat of formation nationallicence Detonation nationallicence Jadhav Pandurang High Energy Materials Research Laboratory (HEMRL), Pune, India aut Radhakrishnan S. High Energy Materials Research Laboratory (HEMRL), Pune, India aut Ghule Vikas Department of Chemistry, National Institute of Technology, 136119, Kurukshetra, Haryana, India aut Pandey Raj High Energy Materials Research Laboratory (HEMRL), Pune, India aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/5(2015-05-01), 1-5 1610-2940 21:5<1 2015 21 894 https://doi.org/10.1007/s00894-015-2682-5 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/s00894-015-2682-5 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Jadhav Pandurang High Energy Materials Research Laboratory (HEMRL), Pune, India aut NATIONALLICENCE 700 1- Radhakrishnan S. High Energy Materials Research Laboratory (HEMRL), Pune, India aut NATIONALLICENCE 700 1- Ghule Vikas Department of Chemistry, National Institute of Technology, 136119, Kurukshetra, Haryana, India aut NATIONALLICENCE 700 1- Pandey Raj High Energy Materials Research Laboratory (HEMRL), Pune, India aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/5(2015-05-01), 1-5 1610-2940 21:5<1 2015 21 894