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IEF-PCM/B97D/aug-cc-pvtz optimized s-trans 2-propene-imine dimer (18) in dichloromethane. N–H…N angle 157°, C=N…N=C torsion angle 41.2°. 2-diamino acetylene dimer, optimized in the gas phase (19). Schematic structure of the 2-amino imino-ketene dimer (20). 2-amino ketene dimer, optimized in dichloromethane (21). Dashed lines indicate selected interatomic distances in pm.
