Abstract
Using tight-binding molecular dynamics simulations we study thermal stability of the hypothetical hydrocarbon hypercube or tesseract which is called hypercubane over the wide temperature range T=1000⿿2000K. We find that hypercubane (in the case of its synthesis) will show high kinetic stability and its lifetime at room temperature will reach ⿼1014s. The molecular dynamics data obtained is confirmed by means of the additional PBE/6-311G(d,p) density functional calculations. Unique channel and final products of the hypercubane decay are also determined.
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