engleski

Mechanism of the Cis-Trans Isomerization of Bis(glycinato)copper(II)

The cis to trans izomerization reaction of bis(glycinato)copper(II) was investigated by quantum chemical methods. An electronic reaction barrier (cis to trans) of about 7.9 kcal/mol was determined for a ring twisting mechanism, where both glycine residues stay bidentally attached to the central copper ion throughout the reaction. Ring-opening mechanisms could be ruled out for being energetically too demanding. Izomerization rates suggest the kinetical stability of the cis isomer in gas phase only at very low temperatures (100 K). At ambient temperatures the izomerization to trans occurs spontaneously. Therefore the experimentally proved stability of the cis isomer in solid state may be exclusively attributed to crystal packing effects.

quantum chemistry; isomeration rates; crystal packing effects

nije evidentirano