Bulletin of the Korean Chemical Society

  • 제21권7호
  • /
  • Pages.734-740
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  • 2000
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  • 0253-2964(pISSN)
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  • 1229-5949(eISSN)
대한화학회 (Korean Chemical Society)
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Computational Study on the Isomers of Cyanopolyacetylenes H(C$\equiv$C)nC$\equiv$N (n=1-3)

  • 발행 : 20000700
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초록

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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참고문헌

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피인용 문헌

  1. Structure, Spectroscopic Properties and Reactions of Interstellar Molecule HC2N and Isomers :Ab initio Study vol.23, pp.11, 2002, https://doi.org/10.5012/bkcs.2002.23.11.1553
  2. Structures and Spectroscopic Properties of Dicyanoacetylene and Isomers: Density Functional Theory Study vol.48, pp.6, 2000, https://doi.org/10.5012/jkcs.2004.48.6.568