Abstract
The results of ab initio “supermolecule” calculations of the charge transfer between formamide and hydroxyethylglyoxal, methoxyethylglyoxal and propenylglyoxal are compared for several different conformations of the constituent molecules, and with the results from calculations involving smaller members of the glyoxal series. The results of geometry optimisation, basis set enlargement and correlation are reported for the methylglyoxal/ formamide dimer. Finally, Morokuma's energy decomposition analysis has been performed on the methylglyoxal/formamide dimer.
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