D3h CN3Be3+ and CO3Li3+: viable planar hexacoordinate carbon prototypes

Literature Information

Publication Date 2012-07-17
DOI 10.1039/C2CP41822C
Impact Factor 3.676
Authors

Yan-Bo Wu, Yan Duan, Gang Lu, Hai-Gang Lu, Pin Yang, Paul von Ragué Schleyer, Gabriel Merino, Zhi-Xiang Wang


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Abstract

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.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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