Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Computational Study of Medium-Sized Cumulenones, $H_2C_nO$ (n=3-7)

  • Published : 1999.07.20
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Abstract

Computations are reported for the very floppy cumulenones H2CnO (n = 3-7). The structures, harmonic frequencies and dipole moments are computed using the DFT and MP2 methods. H2C6O and H2C7O are treated for the first time. The carbon skeletons in ground states of these molecules with smaller number of carbon atoms are found to be bent, but very floppy. Those of the cumulenones with higher number of carbon atoms are predicted to be nearly linear. All the molecules are predicted to be of Cs symmetry by the present results. Good agreement with the available experimental observations is obtained.

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References

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