Interaction of EDNA With Proton-A DFT Treatment
A composite of EDNA, with proton in vacuum have been considered within the constraints of density functional theory at the levels of B3LYP/6-31++G(d,p) (restricted and unrestricted) and ωB97X-D/6-311+G(d,p). The results of structure optimization indicated that unexpectedly hydrogen molecule producti...
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| Format: | Article |
| Language: | English |
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PURKH
2018-12-01
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| Series: | To Chemistry Journal |
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| Online Access: | https://purkh.com/index.php/tochem/article/view/206 |
| _version_ | 1828404981360754688 |
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| author | Lemi Türker |
| author_facet | Lemi Türker |
| author_sort | Lemi Türker |
| collection | DOAJ |
| description | A composite of EDNA, with proton in vacuum have been considered within the constraints of density functional theory at the levels of B3LYP/6-31++G(d,p) (restricted and unrestricted) and ωB97X-D/6-311+G(d,p). The results of structure optimization indicated that unexpectedly hydrogen molecule production occurs by the interaction of proton and a methylenic hydrogen of EDNA resulting a carbocation formation on the explosive molecule. The remnant of the nitramine molecule is stabilized partly by the nearby nitro oxygen atoms through space. The calculated IR and UV- VIS spectra of the species were obtained and discussed. |
| first_indexed | 2024-12-10T10:45:20Z |
| format | Article |
| id | doaj.art-383e86f127144ae7849aad41e666ce1e |
| institution | Directory Open Access Journal |
| issn | 2581-7507 |
| language | English |
| last_indexed | 2024-12-10T10:45:20Z |
| publishDate | 2018-12-01 |
| publisher | PURKH |
| record_format | Article |
| series | To Chemistry Journal |
| spelling | doaj.art-383e86f127144ae7849aad41e666ce1e2022-12-22T01:52:10ZengPURKHTo Chemistry Journal2581-75072018-12-0113206Interaction of EDNA With Proton-A DFT TreatmentLemi Türker0Middle East Technical UniversityA composite of EDNA, with proton in vacuum have been considered within the constraints of density functional theory at the levels of B3LYP/6-31++G(d,p) (restricted and unrestricted) and ωB97X-D/6-311+G(d,p). The results of structure optimization indicated that unexpectedly hydrogen molecule production occurs by the interaction of proton and a methylenic hydrogen of EDNA resulting a carbocation formation on the explosive molecule. The remnant of the nitramine molecule is stabilized partly by the nearby nitro oxygen atoms through space. The calculated IR and UV- VIS spectra of the species were obtained and discussed.https://purkh.com/index.php/tochem/article/view/206EDNAHaleiteExplosivesProtonNitramineDFT |
| spellingShingle | Lemi Türker Interaction of EDNA With Proton-A DFT Treatment To Chemistry Journal EDNA Haleite Explosives Proton Nitramine DFT |
| title | Interaction of EDNA With Proton-A DFT Treatment |
| title_full | Interaction of EDNA With Proton-A DFT Treatment |
| title_fullStr | Interaction of EDNA With Proton-A DFT Treatment |
| title_full_unstemmed | Interaction of EDNA With Proton-A DFT Treatment |
| title_short | Interaction of EDNA With Proton-A DFT Treatment |
| title_sort | interaction of edna with proton a dft treatment |
| topic | EDNA Haleite Explosives Proton Nitramine DFT |
| url | https://purkh.com/index.php/tochem/article/view/206 |
| work_keys_str_mv | AT lemiturker interactionofednawithprotonadfttreatment |