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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
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