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D3h CN3Be3+ and CO3Li3+: viable planar hexacoordinate carbon prototypes
1Institute 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
Physical Chemistry Chemical Physics : PCCP
|July 18, 2012
Summary
Researchers identified novel planar seven-atom molecules featuring hexacoordinate carbon (phC). The CO(3)Li(3)(+) molecule is the most stable, while CN(3)Be(3)(+) is a potentially detectable local minimum.
Area of Science:
- Computational Chemistry
- Quantum Chemistry
- Molecular Design
Background:
- Exploration of novel chemical structures and bonding motifs.
- Investigating the possibility of planar hexacoordinate carbon (phC) species.
- Understanding the stability and viability of small, highly coordinated molecules.
Purpose of the Study:
- To search for and characterize seven-atom planar hexacoordinate carbon (phC) species.
- To identify potential global and local minima among these novel structures.
- To assess the kinetic viability and detectability of proposed phC species.
Main Methods:
- Theoretical computational searches for novel molecular geometries.
- Quantum chemical calculations to determine energy minima and stability.
- Molecular dynamics simulations to evaluate kinetic viability and robustness.
Main Results:
- Discovery of CX(3)M(3) prototypes for planar seven-atom phC species.
- Identification of CO(3)Li(3)(+) as the global minimum energy structure.
- Characterization of D(3h) CN(3)Be(3)(+) as a kinetically viable local minimum with a high isomerization barrier.
Conclusions:
- Novel seven-atom planar hexacoordinate carbon species are theoretically possible.
- CO(3)Li(3)(+) represents a stable target for experimental synthesis.
- CN(3)Be(3)(+) is a robust local minimum, suggesting potential for experimental detection.
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