D3h CN3Be3+ and CO3Li3+: viable planar hexacoordinate carbon prototypes.
Searches for planar hexacoordinate carbon (phC) species comprised of only seven atoms uncovered good CX(3)M(3) prototypes, D(3h) CN(3)Be(3)(+) and CO(3)Li(3)(+). The latter is the global minimum. It might also be possible to detect the deep-lying kinetically-viable D(3h) CN(3)Be(3)(+) local minimum, based on its robustness toward molecular dynamic simulations and its very high isomerization barrier.
Institute of Molecular Science, the Key Laboratory of Chemical Biology and Molecular Engineering of Education Ministry, Shanxi University, Taiyuan 030006, People's Republic of China. wyb@sxu.edu.cn
Yan-Bo
YB
Wu
Yan
Y
Duan
Gang
G
Lu
Hai-Gang
HG
Lu
Pin
P
Yang
Paul von Ragué
Pv
Schleyer
Gabriel
G
Merino
Rafael
R
Islas
Zhi-Xiang
ZX
Wang