Conformational analysis of malonamide, N,N′-dimethylmalonamide, and N,N,N′,N′-tetramethylmalonamide

This paper reports the results of a theoretical study to identify the stable conformers of malonamide, three geometric isomers of N,N'-dimethylmalonamide, and N,N,N'N'-tetramethylmalonamide at different levels of ab initio electronic structure theory. Two stable conformations are identified for each malonamide derivative examined. Only one of these 10 structures has previously been reported. The structural parameters and relative energies of these conformations are compared at the Hartree-Fock, local density functional theory, nonlocal density functional theory, and Moller-Plesset levels of theory. The results show that significant differences in both structure and energy are obtained at the different levels of theory.