Sunghwan Kim - Molecular structures of gauche and trans conformers for oxalyl chlorofluoride: Ab initio and DFT calculations

Version 2

      Publication Details (including relevant citation   information):

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

      Theochem, 2004,   711, 67.

       

      Abstract:

      The molecular structure and conformational nature of oxalyl   chlorofluoride are investigated by the ab initio and DFT methods.   The C-C bond torsional angle of the gauche conformation is quite   sensitive to the choice of the calculational level level of   theory. The B3LYP potential energy surface around the gauche   conformation is so flat that the existence of the gauche   conformation is not noticeable. It is suggested that adding   diffuse functions to the basis sets plays a crucial role in the   geometry optimizations at the MP2 level and B3LYP level to   explain the nature of conformation in oxalyl chlorofluoride.

       

      Address (URL): 10.1016/j.theochem.2004.08.025