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.
Address (URL): http://dx.doi.org/10.1016/j.theochem.2004.06.046