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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 21, Number 7
BKCSDE 21(7)
July 20, 2000 

Computational Study on the Isomers of Cyanopolyacetylenes H(C≡C)nC≡N (n=l-3)
Suk-Chin Lee, Sung-Woo Park, Sungyul Lee*
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 energies 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.
734 - 740
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