Chemical Physics Letters, Vol.644, 280-283, 2016
High kinetic stability of hypercubane: Tight-binding molecular dynamics study
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 = 1000-2000 K. We find that hypercubane (in the case of its synthesis) will show high kinetic stability and its lifetime at room temperature will reach similar to 10(14) s. 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. (C) 2015 Elsevier B.V. All rights reserved.