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Planar tetracoordinate carbon species CLi3E with 12-valence-electrons
Jiayi Guo1, Haoyu Chai1, Qian Duan1
1School of Materials Science and Engineering, Changchun University of Science and Technology, Changchun 130022, People's Republic of China. houjh163@163.com.
Theoretical studies reveal stable 12-valence-electron pentaatomic species with planar tetracoordinate carbon. These novel molecules, featuring a unique carbon-element double bond, show potential for gas-phase existence.
Area of Science:
- Theoretical Chemistry
- Computational Chemistry
- Quantum Chemistry
Background:
- Investigating novel molecular structures and bonding.
- Exploring the properties of 12-valence-electron systems.
- Understanding the characteristics of tetracoordinate carbon.
Purpose of the Study:
- To theoretically exhibit pentaatomic species CLi3E and CLi3E(+).
- To determine the global minimum structures and bonding nature.
- To assess the stability and potential existence of these species.
Main Methods:
- Potential energy surface analyses.
- Molecular orbital and valence population calculations.
- Thermodynamic and kinetic stability assessments.
Main Results:
- C2v structures with planar tetracoordinate carbon are global minima for most species.
- Localized C=E double bonds are present in planar tetracoordinate carbon species.
- Distinct differences in C=E bonding exist between neutral and cationic species.
- Some planar tetracoordinate carbon species demonstrate thermodynamic and kinetic stability.
Conclusions:
- The study identifies stable pentaatomic species with planar tetracoordinate carbon.
- Novel C=E double bond characteristics were elucidated.
- These species are predicted to be stable and potentially exist in the gas phase.
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