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

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 a...

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Bibliographic Details
Published in:Bulletin of the Korean Chemical Society 2000, Vol.21 (7), p.734-740
Main Authors: 이석진, 박성우, 이성율, Lee, Seok Jin, Park, Seong U, Lee, Seong Yul
Format: Article
Language:Korean
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Summary: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.
ISSN:0253-2964
1229-5949