D3h CN3Be3+ and CO3Li3+: viable planar hexacoordinate carbon prototypes†
Searches for planar hexacoordinate carbon (phC) species comprised of only seven atoms uncovered good CX3M3 prototypes, D3h CN3Be3+ and CO3Li3+. The latter is the global minimum. It might also be possible to detect the deep-lying kinetically-viable D3h CN3Be3+ local minimum, based on its robustness toward molecular dynamic simulations and its very high isomerization barrier.
- This article is part of the themed collection: Predicting new molecules by quantum chemical methods