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Open AccessArticle

Theoretical Investigation of Energetic Salts with Pentazolate Anion

School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094, China
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Molecules 2020, 25(8), 1783; https://doi.org/10.3390/molecules25081783
Received: 5 March 2020 / Revised: 8 April 2020 / Accepted: 9 April 2020 / Published: 13 April 2020
Energetic salts based on pentazolate anion (cyclo-N5) have attracted much attention due to their high nitrogen contents. However, it is an enormous challenge to efficiently screen out an appropriate cation that can match well with cyclo-N5. The vertical electron affinity (VEA) of the cations and vertical ionization potential (VIP) of the anions for 135 energetic salts and some cyclo-N5 salts were calculated by the density functional theory (DFT). The magnitudes of VEA and VIP, and their matchability were analyzed. The results based on the calculations at the B3LYP/6-311++G(d,p) and B3LYP/aug-cc-pVTZ levels indicate that there is an excellent compatibility between cyclo-N5 and cation when the difference between the VEA of cation and the VIP of cyclo-N5 anion is −2.8 to −1.0 eV. The densities of the salts were predicted by the DFT method. Relationship between the calculated density and the experimental density was established as ρExpt = 1.111ρcal − 0.06067 with a correlation coefficient of 0.905. This regression equation could be in turn used to calibrate the calculated density of the cyclo-N5 energetic salts accurately. This work provides a favorable way to explore the energetic salts with excellent performance based on cyclo-N5. View Full-Text
Keywords: energetic salts; density functional theory; vertical electron affinity; vertical ionization potential; density; pentazolate anion energetic salts; density functional theory; vertical electron affinity; vertical ionization potential; density; pentazolate anion
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Wang, H.-R.; Zhang, C.; Hu, B.-C.; Ju, X.-H. Theoretical Investigation of Energetic Salts with Pentazolate Anion. Molecules 2020, 25, 1783.

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