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Abstract:
The rotational profiles of 2-methoxypropanal and 2-N,N-dimethylaminopropanal are theoretically predicted using ab initio methods at the MP2/6-31G(d)//3-21G level of theory. The conformational energies show a strong dependence on the torsion angle not only around the CπC bond but also around the CπR (R=OMe, NMe2) bond.