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Abstract
The conformational profiles for rotation around the CC(O) bond α and the energy minimum conformations are calculated for propionaldehyde 1, chloroacetaldehyde 2, and 2-chloropropionaldehyde 3 at MP2/6-31G(d)//HF/6-31G(d). The energy level of the LUMO is calculated as a function of α for 1, 2, and 3 and discussed in relationship to the Felkin-Anh model.
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