Interaction Interaction of Trans-Retinol and 1,1-Diamino-2,2-Dinitroethylene (FOX-7)- A DFT Treatment


  • Lemi Türker Middle East Technical University


Retinol, Vitamin A, FOX-7, DADNE, Explosive, DFT


trans-Retinol is a highly conjugated molecule whose oxidized form trans-retinal has prime importance in the metabolism of vision. On the other hand, 1,1-diamino-2,2-dinitroethylene (FOX-7) is a pull-push type insensitive explosive material. The present study considers the interaction between trans-retinol and FOX-7 molecules at the level of  B3LYP/6-31+G(d).  Some structural, quantum chemical and spectral properties are obtained for the trans-retinol and FOX-7 composite.  The calculations indicate that the mode of interaction in the composites of trans-retinol and FOX-7 in one hand and trans-retinal and FOX-7, on the other hand, is different. In the case of trans-retinol, possibly some orbital interactions happen with FOX-7 additionally.


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Author Biography

Lemi Türker, Middle East Technical University

Middle East Technical University, Department of Chemistry Üniversiteler, Eskişehir Yolu No:1, 06800 Çankaya/AnkaraTURKEY



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How to Cite

Türker, L. (2019). Interaction Interaction of Trans-Retinol and 1,1-Diamino-2,2-Dinitroethylene (FOX-7)- A DFT Treatment. To Chemistry Journal, 3, 85-96. Retrieved from



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