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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

Title	Computational Study on the Isomers of Cyanopolyacetylenes H(C≡C)nC≡N (n=l-3)
Author	Suk-Chin Lee, Sung-Woo Park, Sungyul Lee*
Keywords
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 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.
Page	734 - 740
Full Text	PDF

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