Study on 5-nitro-2,4-dihydro-3H-1,2,4-triazol-3-one (NTO) decomposition using online photoionization mass spectrometry and theoretical simulations
5-Nitro-2,4-dihydro-3H-1,2,4-triazol-3-one (NTO) is a representative and insensitive energetic compound mainly used as a component of low vulnerable ammunition, but its decomposition process is not clear up to date. Herein, online photoionization mass spectrometry combined with theoretical simulatio...
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| Format: | Article |
| Language: | English |
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KeAi Communications Co. Ltd.
2021-06-01
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| Series: | FirePhysChem |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2667134421000171 |
| _version_ | 1797976373413806080 |
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| author | Liping Jiang Xiaolong Fu Xuezhong Fan Jizhen Li Wuxi Xie Zhongyue Zhou Guofang Zhang |
| author_facet | Liping Jiang Xiaolong Fu Xuezhong Fan Jizhen Li Wuxi Xie Zhongyue Zhou Guofang Zhang |
| author_sort | Liping Jiang |
| collection | DOAJ |
| description | 5-Nitro-2,4-dihydro-3H-1,2,4-triazol-3-one (NTO) is a representative and insensitive energetic compound mainly used as a component of low vulnerable ammunition, but its decomposition process is not clear up to date. Herein, online photoionization mass spectrometry combined with theoretical simulations was employed to shed light on the thermal decomposition mechanism of NTO. The experimental and calculated results provide evidences for the thermal decomposition of NTO through direct ring rupture and intermolecular hydrogen transfer pathways. The initial decomposition step of NTO single molecule is direct ring rupture, followed by NO2 removal. The remaining structure undergoes C-N bond cleavage leading to HN2 dissociation, the CONCH finally decomposes into CO and HCN. The major products of NTO decomposition include N2, CO2, H2N2, NH3, and the minor products are HN2, H3N3, H2O, which is basically consistent with experiments. The formation mechanism of decomposition products is also discussed in detail and the total decomposition pathways are constructed. |
| first_indexed | 2024-04-11T04:49:54Z |
| format | Article |
| id | doaj.art-5e29734908304be18e8001c49bfe2676 |
| institution | Directory Open Access Journal |
| issn | 2667-1344 |
| language | English |
| last_indexed | 2024-04-11T04:49:54Z |
| publishDate | 2021-06-01 |
| publisher | KeAi Communications Co. Ltd. |
| record_format | Article |
| series | FirePhysChem |
| spelling | doaj.art-5e29734908304be18e8001c49bfe26762022-12-27T04:40:33ZengKeAi Communications Co. Ltd.FirePhysChem2667-13442021-06-0112109115Study on 5-nitro-2,4-dihydro-3H-1,2,4-triazol-3-one (NTO) decomposition using online photoionization mass spectrometry and theoretical simulationsLiping Jiang0Xiaolong Fu1Xuezhong Fan2Jizhen Li3Wuxi Xie4Zhongyue Zhou5Guofang Zhang6Xi'an Modern Chemistry Research Institute, Xi'an 710065, ChinaXi'an Modern Chemistry Research Institute, Xi'an 710065, China; Corresponding authors.Xi'an Modern Chemistry Research Institute, Xi'an 710065, China; Corresponding authors.Xi'an Modern Chemistry Research Institute, Xi'an 710065, ChinaXi'an Modern Chemistry Research Institute, Xi'an 710065, ChinaKey Laboratory for Power Machinery and Engineering of Ministry of Education (MOE), Shanghai Jiao Tong University, Shanghai, 200240, PR ChinaKey Laboratory of Applied Surface and Colloid Chemistry, MOE/School of Chemistry and Chemical Engineering, Shaanxi Normal University, Xi’an 710062, China5-Nitro-2,4-dihydro-3H-1,2,4-triazol-3-one (NTO) is a representative and insensitive energetic compound mainly used as a component of low vulnerable ammunition, but its decomposition process is not clear up to date. Herein, online photoionization mass spectrometry combined with theoretical simulations was employed to shed light on the thermal decomposition mechanism of NTO. The experimental and calculated results provide evidences for the thermal decomposition of NTO through direct ring rupture and intermolecular hydrogen transfer pathways. The initial decomposition step of NTO single molecule is direct ring rupture, followed by NO2 removal. The remaining structure undergoes C-N bond cleavage leading to HN2 dissociation, the CONCH finally decomposes into CO and HCN. The major products of NTO decomposition include N2, CO2, H2N2, NH3, and the minor products are HN2, H3N3, H2O, which is basically consistent with experiments. The formation mechanism of decomposition products is also discussed in detail and the total decomposition pathways are constructed.http://www.sciencedirect.com/science/article/pii/S2667134421000171Physical chemistryThermal decomposition mechanism of NTOMolecular dynamicsTG-PI-TOF-MSSPI-TOF-MS |
| spellingShingle | Liping Jiang Xiaolong Fu Xuezhong Fan Jizhen Li Wuxi Xie Zhongyue Zhou Guofang Zhang Study on 5-nitro-2,4-dihydro-3H-1,2,4-triazol-3-one (NTO) decomposition using online photoionization mass spectrometry and theoretical simulations FirePhysChem Physical chemistry Thermal decomposition mechanism of NTO Molecular dynamics TG-PI-TOF-MS SPI-TOF-MS |
| title | Study on 5-nitro-2,4-dihydro-3H-1,2,4-triazol-3-one (NTO) decomposition using online photoionization mass spectrometry and theoretical simulations |
| title_full | Study on 5-nitro-2,4-dihydro-3H-1,2,4-triazol-3-one (NTO) decomposition using online photoionization mass spectrometry and theoretical simulations |
| title_fullStr | Study on 5-nitro-2,4-dihydro-3H-1,2,4-triazol-3-one (NTO) decomposition using online photoionization mass spectrometry and theoretical simulations |
| title_full_unstemmed | Study on 5-nitro-2,4-dihydro-3H-1,2,4-triazol-3-one (NTO) decomposition using online photoionization mass spectrometry and theoretical simulations |
| title_short | Study on 5-nitro-2,4-dihydro-3H-1,2,4-triazol-3-one (NTO) decomposition using online photoionization mass spectrometry and theoretical simulations |
| title_sort | study on 5 nitro 2 4 dihydro 3h 1 2 4 triazol 3 one nto decomposition using online photoionization mass spectrometry and theoretical simulations |
| topic | Physical chemistry Thermal decomposition mechanism of NTO Molecular dynamics TG-PI-TOF-MS SPI-TOF-MS |
| url | http://www.sciencedirect.com/science/article/pii/S2667134421000171 |
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