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http://dx.doi.org/10.5012/jkcs.2004.48.6.568

Structures and Spectroscopic Properties of Dicyanoacetylene and Isomers: Density Functional Theory Study  

Jeon, In-Sun (School of Environmental Science and Applied Chemistry, Kyunghee University)
Park, Sung-Woo (School of Environmental Science and Applied Chemistry, Kyunghee University)
Lee, Sung-Yul (School of Environmental Science and Applied Chemistry, Kyunghee University)
Publication Information
Journal of the Korean Chemical Society / v.48, no.6, 2004 , pp. 568-576 More about this Journal
Abstract
Density functional theory calculations are presented for dicyanoacetylene $N{\equiv}C-C{\equiv}C-C{\equiv}N$ and its geometrical isomers. The structures and harmonic frequencies are computed by the BLYP theory employing the 6-311G^{\ast}$ basis set. A variety of isomers are predicted, and the relative energies are compared to estimate their thermodynamic stability.
Keywords
Dicyanoacetylene;
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1 Kunde, V. G.; Aikin, A. C.; Hanel, R. A.; Jennings, D.E.; Maguire, W. C. Samuelson, R. A., Nature 1981, 292,686.   DOI
2 Lee, B.; So, J.; Lee, S. Bull. Korean Chem. Soc. 1996,17, 767.
3 Lee, S. Chem. Phys. Lett. 1997, 268, 69.   DOI   ScienceOn
4 Park, S.-W.; Lee, S. Bull. Korean Chem. Soc. 2002, 23,1553.   DOI   ScienceOn
5 Becke, A. D. Phys. Rev. A 1988, 38, 3098.   DOI
6 Lee, C.; Yang, W.; Parr, R. P. Phys. Rev. B 1988, 37, 785.   DOI   ScienceOn
7 Bell, M.; Feldman, P. A.; Kwok, S.; Matthews, H. E.,Nature, 1982, 295, 389.   DOI
8 Jones, J. H., J. Mol. Spectrosc. 1974, 49, 82.   DOI   ScienceOn
9 Botschwina, P.; Flugge, J., Chem. Phys. Lett. 1991, 180, 589.   DOI   ScienceOn
10 Ding, Y. H.; Li, Z. S.; Huang, X. R.; Sun, C. C., J.Chem. Phys. 2000, 113, 1745.   DOI   ScienceOn
11 Kawaguchi, K.; Ohishi, M.; Ishikawa, S.-I.; Kaifu, N.Astrophys. J. 1992, 386, L51.   DOI
12 Broten, N. W.; Oka, T.; Avery, L. W.; MacLeod, J. M.,Astrophys. J. 1978, 223, L105.   DOI
13 Botschwina, P.; Flügge, J., Chem. Phys. Lett. 1993, 210,495.   DOI   ScienceOn
14 Ding, Y. H.; Huang, X. R.; Li, Z. S.; Sun, C. C., J. Chem.Phys. 1998, 108, 2024.   DOI   ScienceOn
15 Park, S.-W.; Park, K.-T.; Lee, S.; Kim, B. Chem. Phys.Lett. 2000, 326, 530.   DOI   ScienceOn
16 Botschwina, P., J. Chem. Phys. 1993, 99, 6217.   DOI   ScienceOn
17 Snyder, L. E.; Dykstra, C. E.; Bernholdt, D. in Proceedingsof a meeting on Masers, Molecules and MassOutflows in Star Forming Regions, ed. A. D. Haschick(1985).
18 Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M.W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.;Keith, T. A.; Petersson, G. A.; Montgomery, J. A.;Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V.G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov,B. B.; Nanayakkara, A.; Challacombe, M.; Peng,C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J.L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox,D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart,J. P.; Head-Gordon, M; Gonzalez, C.; J. A. Pople, J. A.Gaussian, Inc. Pittsburgh, PA, 1995.
19 Lee, S.-C.; Park, S.-W.; Lee, S. Bull. Korean Chem.Soc. 2000, 21, 734.
20 Lee, S. J. Mol. Struct. (Theochem) 1998, 427, 267.   DOI   ScienceOn
21 Khanna, R. K.; Perera-Jarmer, M. A.; Ospina, M. J.,Spectrochim. Acta 1987, 43A, 421.
22 Kim, K.; Lee, B.; Lee, S. Chem. Phys. Lett. 1998, 297, 65.   DOI   ScienceOn
23 Lee, B.; Lee, S. Chem. Phys. Lett. 1998, 286, 171.   DOI   ScienceOn
24 Avery, L. W.; Broten, N. W.; MacLeod, J. M.; Oka, T.;Kroto, H. W., Astrophys. J. 1976, L173.
25 Lee, S. J. Phys. Chem. 1996, 100, 13959.   DOI   ScienceOn