Theoretical Prediction of Structures and Properties of 2,4,6-Trinitro-1,3,5-Triazine (TNTA) Green Energetic Materials from DFT and ReaxFF Molecular Modeling
Nitryl cyanide, O<sub>2</sub>NCN, as a new high-energy molecule, has not yet been successfully synthesized. It has prompted us to conduct a theoretical study of its possible space structures and properties. The RESP charges and the most stable spatial structures demonstrate that crystal...
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MDPI AG
2022-05-01
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| Online Access: | https://www.mdpi.com/1996-1944/15/11/3873 |
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| author | Ming-Ming Zhou Dong Xiang |
| author_facet | Ming-Ming Zhou Dong Xiang |
| author_sort | Ming-Ming Zhou |
| collection | DOAJ |
| description | Nitryl cyanide, O<sub>2</sub>NCN, as a new high-energy molecule, has not yet been successfully synthesized. It has prompted us to conduct a theoretical study of its possible space structures and properties. The RESP charges and the most stable spatial structures demonstrate that crystal morphology is affected by both the main nonbonded interactions and the molecular arrangement. The crystal structure prediction indicated that there are seven structures, namely P1, P2<sub>1</sub>, P2<sub>1</sub>2<sub>1</sub>2<sub>1</sub>, P2<sub>1</sub>/c, Pna2<sub>1</sub>, Pbca, and C2/c. The most stable space structure is likely to be Pna2<sub>1</sub> and the corresponding cell parameters are Z = 4, a = 8.69 Å, b = 9.07 Å, c = 9.65 Å, and α = β = γ = 90.0°. To further study the intermolecular interactions of TNTA, a series of theoretical analyses were employed, including Hirshfeld surface analysis and fingerprint plots. The pyrolysis mechanism and properties show that high temperatures can promote decomposition. The systematic search approach can be a new strategy to identify structures effectively and has the potential to provide systematic theoretical guidance for the synthesis of TNTA. |
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| format | Article |
| id | doaj.art-23117c1ae4414403b52cf5ed8e096de8 |
| institution | Directory Open Access Journal |
| issn | 1996-1944 |
| language | English |
| last_indexed | 2024-03-10T01:08:04Z |
| publishDate | 2022-05-01 |
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| spelling | doaj.art-23117c1ae4414403b52cf5ed8e096de82023-11-23T14:21:41ZengMDPI AGMaterials1996-19442022-05-011511387310.3390/ma15113873Theoretical Prediction of Structures and Properties of 2,4,6-Trinitro-1,3,5-Triazine (TNTA) Green Energetic Materials from DFT and ReaxFF Molecular ModelingMing-Ming Zhou0Dong Xiang1College of Chemistry and Environmental Engineering, Yangtze University, Jingzhou 434023, ChinaCollege of Chemistry and Environmental Engineering, Yangtze University, Jingzhou 434023, ChinaNitryl cyanide, O<sub>2</sub>NCN, as a new high-energy molecule, has not yet been successfully synthesized. It has prompted us to conduct a theoretical study of its possible space structures and properties. The RESP charges and the most stable spatial structures demonstrate that crystal morphology is affected by both the main nonbonded interactions and the molecular arrangement. The crystal structure prediction indicated that there are seven structures, namely P1, P2<sub>1</sub>, P2<sub>1</sub>2<sub>1</sub>2<sub>1</sub>, P2<sub>1</sub>/c, Pna2<sub>1</sub>, Pbca, and C2/c. The most stable space structure is likely to be Pna2<sub>1</sub> and the corresponding cell parameters are Z = 4, a = 8.69 Å, b = 9.07 Å, c = 9.65 Å, and α = β = γ = 90.0°. To further study the intermolecular interactions of TNTA, a series of theoretical analyses were employed, including Hirshfeld surface analysis and fingerprint plots. The pyrolysis mechanism and properties show that high temperatures can promote decomposition. The systematic search approach can be a new strategy to identify structures effectively and has the potential to provide systematic theoretical guidance for the synthesis of TNTA.https://www.mdpi.com/1996-1944/15/11/3873crystal morphologycell parametersintermolecular interactionHirshfeld surfacepyrolysis mechanism |
| spellingShingle | Ming-Ming Zhou Dong Xiang Theoretical Prediction of Structures and Properties of 2,4,6-Trinitro-1,3,5-Triazine (TNTA) Green Energetic Materials from DFT and ReaxFF Molecular Modeling Materials crystal morphology cell parameters intermolecular interaction Hirshfeld surface pyrolysis mechanism |
| title | Theoretical Prediction of Structures and Properties of 2,4,6-Trinitro-1,3,5-Triazine (TNTA) Green Energetic Materials from DFT and ReaxFF Molecular Modeling |
| title_full | Theoretical Prediction of Structures and Properties of 2,4,6-Trinitro-1,3,5-Triazine (TNTA) Green Energetic Materials from DFT and ReaxFF Molecular Modeling |
| title_fullStr | Theoretical Prediction of Structures and Properties of 2,4,6-Trinitro-1,3,5-Triazine (TNTA) Green Energetic Materials from DFT and ReaxFF Molecular Modeling |
| title_full_unstemmed | Theoretical Prediction of Structures and Properties of 2,4,6-Trinitro-1,3,5-Triazine (TNTA) Green Energetic Materials from DFT and ReaxFF Molecular Modeling |
| title_short | Theoretical Prediction of Structures and Properties of 2,4,6-Trinitro-1,3,5-Triazine (TNTA) Green Energetic Materials from DFT and ReaxFF Molecular Modeling |
| title_sort | theoretical prediction of structures and properties of 2 4 6 trinitro 1 3 5 triazine tnta green energetic materials from dft and reaxff molecular modeling |
| topic | crystal morphology cell parameters intermolecular interaction Hirshfeld surface pyrolysis mechanism |
| url | https://www.mdpi.com/1996-1944/15/11/3873 |
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