Abstract
The potential energy surface of a 1,2,3-triethyldiaziridine molecule is studied with quantum chemical calculations at the B3LYP/cc-pVTZ and MP2/cc-pVTZ levels of theory. A relationship between the energy of a molecular system and the rotation of ethyl groups is considered. It is found that there are 12 configurations that differ slightly in energy, due to different rotation angles of ethyl groups relative to a three-membered ring. The barriers between the minima on the potential energy surface are relatively low. The structural characteristics of different configurations are obtained.
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