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Article Dans Une Revue Journal of Physical Chemistry A Année : 2002

Theoretical Study of the Structure and Properties of Polyynes and Monocyano- and Dicyanopolyynes: Predictions for Long Chain Compounds

Résumé

Geometrical parameters and harmonic vibration frequencies of polyynes HC2nH (n = 1−8), cyanopolyynes HC2n-1N (n = 1−7), and dicyanopolyynes NC2nN (n = 1−8) have been calculated with various density functionals using the Dunning triple-ζ basis set. For selected data, we propose extrapolation formulas for longer molecules of the series. Bond lengths and electron localization function analysis indicate that a marked bond alternation persists in molecules as long as HC30H. The evolution along the series of some vibration frequencies and their accuracy for the identification of long molecules in extraterrestrial systems are also discussed.

Dates et versions

hal-01539079 , version 1 (14-06-2017)

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Citer

Anthony Scemama, Patrick Chaquin, Marie-Claire Gazeau, Yves Bénilan. Theoretical Study of the Structure and Properties of Polyynes and Monocyano- and Dicyanopolyynes: Predictions for Long Chain Compounds. Journal of Physical Chemistry A, 2002, 106 (15), pp.3828--3837. ⟨10.1021/jp013043q⟩. ⟨hal-01539079⟩
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