DFT Calculations for the HONO Elimination Process of CL-20 Conformers
The HONO elimination process is regarded to be an important initial decomposition process of energetic nitramines. Four CL-20 conformers based on the ε-CL-20 were obtained by the optimization at the m062x/cc-pvtz level in this study, and the Transition State (TS) and Intrinsic Reaction Coordinate (I...
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Wiley
2021-01-01
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| Series: | Journal of Chemistry |
| Online Access: | http://dx.doi.org/10.1155/2021/3875282 |
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| author | Lin-Lin Liu Tong-Yong Zhang Song-Qi Hu |
| author_facet | Lin-Lin Liu Tong-Yong Zhang Song-Qi Hu |
| author_sort | Lin-Lin Liu |
| collection | DOAJ |
| description | The HONO elimination process is regarded to be an important initial decomposition process of energetic nitramines. Four CL-20 conformers based on the ε-CL-20 were obtained by the optimization at the m062x/cc-pvtz level in this study, and the Transition State (TS) and Intrinsic Reaction Coordinate (IRC) calculations were carried out at the same level. In addition, the rate coefficients and activation energy of the HONO elimination process were evaluated using conventional transition state theory (TST) and canonical variational transition state theory (CVT) with Eckart and small-curvature tunneling (SCT) methods to correct the transmission coefficients for the quantum tunneling effect. The calculation results have shown that the HONO elimination process concerning the nitro groups located on six numbered rings is the hardest to happen, and it seems that the longer distance between nitro groups and the adjacent hydrogen atom would result in the higher barrier energy; the HONO elimination process is most likely to happen for the axial positioning of nitro groups located on five numbered rings and most unlikely to happen for the ones located on six numbered rings; CL-20 II and CL-20 IV conformers are the most unstable one and most stable one concerning the reaction difficulty of the HONO elimination process. |
| format | Article |
| id | doaj-art-35d0685a503c49c29bffb8a15f1e416c |
| institution | Kabale University |
| issn | 2090-9071 |
| language | English |
| publishDate | 2021-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Journal of Chemistry |
| spelling | doaj-art-35d0685a503c49c29bffb8a15f1e416c2025-08-20T03:55:08ZengWileyJournal of Chemistry2090-90712021-01-01202110.1155/2021/3875282DFT Calculations for the HONO Elimination Process of CL-20 ConformersLin-Lin Liu0Tong-Yong Zhang1Song-Qi Hu2Science and Technology on CombustionScience and Technology on CombustionScience and Technology on CombustionThe HONO elimination process is regarded to be an important initial decomposition process of energetic nitramines. Four CL-20 conformers based on the ε-CL-20 were obtained by the optimization at the m062x/cc-pvtz level in this study, and the Transition State (TS) and Intrinsic Reaction Coordinate (IRC) calculations were carried out at the same level. In addition, the rate coefficients and activation energy of the HONO elimination process were evaluated using conventional transition state theory (TST) and canonical variational transition state theory (CVT) with Eckart and small-curvature tunneling (SCT) methods to correct the transmission coefficients for the quantum tunneling effect. The calculation results have shown that the HONO elimination process concerning the nitro groups located on six numbered rings is the hardest to happen, and it seems that the longer distance between nitro groups and the adjacent hydrogen atom would result in the higher barrier energy; the HONO elimination process is most likely to happen for the axial positioning of nitro groups located on five numbered rings and most unlikely to happen for the ones located on six numbered rings; CL-20 II and CL-20 IV conformers are the most unstable one and most stable one concerning the reaction difficulty of the HONO elimination process.http://dx.doi.org/10.1155/2021/3875282 |
| spellingShingle | Lin-Lin Liu Tong-Yong Zhang Song-Qi Hu DFT Calculations for the HONO Elimination Process of CL-20 Conformers Journal of Chemistry |
| title | DFT Calculations for the HONO Elimination Process of CL-20 Conformers |
| title_full | DFT Calculations for the HONO Elimination Process of CL-20 Conformers |
| title_fullStr | DFT Calculations for the HONO Elimination Process of CL-20 Conformers |
| title_full_unstemmed | DFT Calculations for the HONO Elimination Process of CL-20 Conformers |
| title_short | DFT Calculations for the HONO Elimination Process of CL-20 Conformers |
| title_sort | dft calculations for the hono elimination process of cl 20 conformers |
| url | http://dx.doi.org/10.1155/2021/3875282 |
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