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

Authors
  • Wu, Yan-Bo
  • Duan, Yan
  • Lu, Gang
  • Lu, Hai-Gang
  • Yang, Pin
  • Schleyer, Paul von Ragué
  • Merino, Gabriel
  • Islas, Rafael
  • Wang, Zhi-Xiang
Type
Published Article
Journal
Physical Chemistry Chemical Physics
Publisher
The Royal Society of Chemistry
Publication Date
Nov 21, 2012
Volume
14
Issue
43
Pages
14760–14763
Identifiers
DOI: 10.1039/c2cp41822c
PMID: 22801879
Source
Medline
License
Unknown

Abstract

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.

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