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Probing C84-embedded Si Substrate Using Scanning Probe Microscopy and Molecular Dynamics
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Density functional studies on the endohedral complex of fullerene C70 with tetrahedrane (C4H4): C4H4@C70

Xiao-Yuan Ren1, Cai-Ying Jiang

  • 1College of Life Sciences, Zhejiang Sci-Tech University, Hangzhou 310018, China. pine_ren@yahoo.com.cn

Journal of Molecular Modeling
|January 17, 2012
PubMed

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Cycloheptatriene is a neutral monocyclic unsaturated hydrocarbon that consists of an odd number of carbon atoms and an intervening sp3 carbon in the ring. The three double bonds in the ring correspond to 6 π electrons, which is a Huckel number, and therefore satisfies the criteria of 4n + 2 π electrons. However, the intervening sp3 carbon disrupts the continuous overlap of p orbitals. As a result, cycloheptatriene is not aromatic.
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The chair conformation is the most stable form of cyclohexane due to the absence of angle and torsional strain. The absence of angle strain is a result of cyclohexane’s bond angle being very close to the ideal tetrahedral bond angle of 109.5° in its chair conformer. Similarly, the torsional strain is also absent owing to the perfectly staggered arrangement of bonds.
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Cyclohexane does not exist in a planar form due to the high angle and torsional strain it would experience in the planar structure. Instead, it adopts non-planar chair and boat conformations.
The chair form is the most stable and derives its name from its resemblance to the “easy chair.” In the chair conformation, two carbon atoms are arranged out-of-plane — one above and one below, minimizing the torsional strain. In the chair form, the bond angle is very close to the ideal tetrahedral value,...
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Tetrahedral Complexes
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