Interaction Interaction of Trans-Retinol and 1,1-Diamino-2,2-Dinitroethylene (FOX-7)- A DFT Treatment
Journal Title: To Chemistry Journal - Year 2019, Vol 3, Issue 0
Abstract
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.
Authors and Affiliations
Lemi Türker
Keywords
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