Effect of Titanium on FOX-7 - A DFT Treatment
| Autor: | Lemi Türker |
|---|---|
| Rok vydání: | 2020 |
| Předmět: |
Quantum chemical
Materials science Composite number chemistry.chemical_element 02 engineering and technology Conjugated system 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences FOX-7 chemistry.chemical_compound chemistry Chemical physics Density functional theory 0210 nano-technology Spectral data Titanium atom Titanium |
| Zdroj: | Earthline Journal of Chemical Sciences. :19-34 |
| ISSN: | 2581-9003 |
| DOI: | 10.34198/ejcs.5121.1934 |
| Popis: | FOX-7 is a push-pull type conjugated system which attracts attention as an insensitive high energy material. The present study considers its titanium composite within the restrictions of density functional theory at the levels of B3LYP/LANL2DZ and B3LYP/6-311++G(2df,2p). The results indicate that the titanium atom transfers some electron population to the organic component, thus forces one of the N-O bonds to rupture. Various structural, quantum chemical and UV-VIS spectral data are collected and discussed. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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