High kinetic stability of hypercubane: Tight-binding molecular dynamics study
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 = 10002000 K. We find that hypercubane (in the case of its synthesis) will show high kinetic stability and its lifetime at room temperature will reach 1014 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.
- Publication:
-
Chemical Physics Letters
- Pub Date:
- January 2016
- DOI:
- 10.1016/j.cplett.2015.12.022
- Bibcode:
- 2016CPL...644..280M