Nitrogen analogs of TEX – A computational study
TEX, a well-known nitramine type explosive, has been subjected to centric perturbations by replacing its etheric (acetal) oxygens with nitrogen atoms one by one. The structural features, stabilities and IR and UV-VIS spectra of new structures formed are investigated. For this purpose, density functi...
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| Format: | Article |
| Language: | English |
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KeAi Communications Co., Ltd.
2014-12-01
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| Series: | Defence Technology |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2214914714000646 |
| _version_ | 1818415638307143680 |
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| author | Lemi Türker |
| author_facet | Lemi Türker |
| author_sort | Lemi Türker |
| collection | DOAJ |
| description | TEX, a well-known nitramine type explosive, has been subjected to centric perturbations by replacing its etheric (acetal) oxygens with nitrogen atoms one by one. The structural features, stabilities and IR and UV-VIS spectra of new structures formed are investigated. For this purpose, density functional theory has been employed at the B3LYP/6-31G (d,p) and B3LYP/6-311G(d) levels. In general the calculations revealed that the oxygen–nitrogen replacement resulted in more energetic but less sensitive structures than TEX. |
| first_indexed | 2024-12-14T11:38:10Z |
| format | Article |
| id | doaj.art-ddc640571f6049a39f99dbfbe57841dc |
| institution | Directory Open Access Journal |
| issn | 2214-9147 |
| language | English |
| last_indexed | 2024-12-14T11:38:10Z |
| publishDate | 2014-12-01 |
| publisher | KeAi Communications Co., Ltd. |
| record_format | Article |
| series | Defence Technology |
| spelling | doaj.art-ddc640571f6049a39f99dbfbe57841dc2022-12-21T23:02:57ZengKeAi Communications Co., Ltd.Defence Technology2214-91472014-12-0110432833310.1016/j.dt.2014.07.001Nitrogen analogs of TEX – A computational studyLemi TürkerTEX, a well-known nitramine type explosive, has been subjected to centric perturbations by replacing its etheric (acetal) oxygens with nitrogen atoms one by one. The structural features, stabilities and IR and UV-VIS spectra of new structures formed are investigated. For this purpose, density functional theory has been employed at the B3LYP/6-31G (d,p) and B3LYP/6-311G(d) levels. In general the calculations revealed that the oxygen–nitrogen replacement resulted in more energetic but less sensitive structures than TEX.http://www.sciencedirect.com/science/article/pii/S2214914714000646TEXExplosivesNitraminesCyclic aminesAminalsDFT calculations |
| spellingShingle | Lemi Türker Nitrogen analogs of TEX – A computational study Defence Technology TEX Explosives Nitramines Cyclic amines Aminals DFT calculations |
| title | Nitrogen analogs of TEX – A computational study |
| title_full | Nitrogen analogs of TEX – A computational study |
| title_fullStr | Nitrogen analogs of TEX – A computational study |
| title_full_unstemmed | Nitrogen analogs of TEX – A computational study |
| title_short | Nitrogen analogs of TEX – A computational study |
| title_sort | nitrogen analogs of tex a computational study |
| topic | TEX Explosives Nitramines Cyclic amines Aminals DFT calculations |
| url | http://www.sciencedirect.com/science/article/pii/S2214914714000646 |
| work_keys_str_mv | AT lemiturker nitrogenanalogsoftexacomputationalstudy |