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The rotational isomerism of 1,2-di-haloethanes, namely 1,2-difluoro- (1), 1,2-dichloro- (2), 1,2-dibromo- (3) and 1,2-diiodo-ethane (4), was theoretically evaluated in this work. Our DFT calculations showed that the gauche conformer is prevalent in 1, whilst the trans form is largely favoured in the remaining compounds, at the isolated state. NBO analyses revealed that the fluorinated compound experiences...
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