Abstract
The chemistry of ionized 1,2-diaminoethane, [NH 2CH 2CH 2NH 2] ·+ , 1 ·+ is studied by means of tandem mass spectrometry techniques and molecular orbital calculations at the QCISD(T)/6-31 G∗//UMP2(full)/6-31G∗ + ZPE level. At low internal energy 1 ·+ isomerizes into the distonic ion, [NH 2CHCH 2NH 3] ·+ , 2 ·+ which, further, dissociates by ammonia loss. The 1,3-hydrogen migration, 1 ·+ → 2 ·+ , is the energy determining step of the fragmentation. Ions of higher internal energy rapidly dissociate by a simple C–C bond cleavage. As confirmed by RRKM statistical calculations, this system provides a clear example of the influence of the internal energy on the competition between rearrangement and simple bond rupture.
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