Sunghwan Kim - Molecular structures of 2,3-diaza-1,3-butadiene and 2,3-diphospha-1,3- butadiene: Ab initio and DFT calculations

Document created by Sunghwan Kim on Jul 8, 2015Last modified by Sunghwan Kim on Jul 10, 2015
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  Publication Details (including relevant citation   information):

  O. Kwon, J. Choo, S. Kim, and Y. Kwon;

  Theochem, 2004, 685, 185.



  The molecular structures and conformational properties of   2,3-diaza-1,3-butadiene and 2,3-diphospha-1,3-butadiene have been   investigated by the B3LYP and MP2 methods. For each of both   molecules, the most stable conformer is planar s-trans.   Calculations also show that minor conformers are s-gauche with   the CX-XC (X=N, P) dihedral angle of ∼100°and ∼60°for   2,3-diaza-1,3-butadiene and 2,3-diphospha-1,3-butadiene,   respectively. The s-cis conformer for each compound is computed   to be a transition state with one imaginary frequency. The energy   difference between s-trans and s-gauche conformers for   2,3-diaza-1,3-butadiene is around 1 kcal/mol, whereas that for   2,3-diphospha-1,3-butadiene is around 4 kcal/mol.


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