Publication Details (including relevant citation information):
O. Kwon, J. Choo, S. Kim, Y. Kwon;
Theochem, 2004, 711, 67.
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