Compatibility of Diborane and Borane with FOX-7 - A DFT Treatment
Abstract
FOX-7 as an energetic material is getting more and more popular as the constituents of various ammunitions. On the other hand, boronic species attract attention as fuels in rocket engineering. The present study, within the constraints of density functional theory, considers some composites of them, that is FOX-7+B2H6, FOX-7+2BH3 and FOX-7+BH3. The calculations at the B3LYP/6-311++G(d,p) level indicate that all the components are structurally stable in the composites although they interact with each other electronically. Various quantum chemical and QSAR data are obtained and discussed.
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