Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Computational Study on the Isomers of Cyanopolyacetylenes H(C$\equiv$C)nC$\equiv$N (n=1-3)

  • Published : 20000700
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Abstract

Density functional theory calculations are presented for the geometrical isomers of the cyanopolyacetylenes H(C≡C)n,,C≡N (n = I-3). The structures, hartmonic frequencies and dipole moments are computed, employing the 6-311G** basis set. The ener gies of barrier to isomerization (exchange of carbon and nitrogen atoms) are also computed in order to estimate the stability of the isomers in interstellar space.

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References

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