posted on 2000-04-29, 00:00authored byRubicelia Vargas, Jorge Garza, David A. Dixon, Benjamin P. Hay
We report a conformational analysis of N,N,N‘,N‘-tetramethylsuccinamide. An initial set of geometries was
obtained through an exhaustive conformer search with molecular mechanics. The structures were further
optimized using density functional theory (DFT) with the generalized-gradient approximation. Single-point
energies on the DFT geometries are reported at the second-order Møller−Plesset (MP2) levels. The lowest
energy conformations were further optimized at the MP2 level. Geometries and relative energies for 22
conformations are reported. The geometries are rationalized in terms of rotational potential energy surfaces
in simple compounds, intramolecular C−H···O hydrogen bonding, and dipole−dipole repulsion.