Thomson C, Ball J R
Ciba Found Symp. 1978(67):143-64. doi: 10.1002/9780470720493.ch10.
The results of ab initio 'supermolecule' calculations of the charge transfer between formamide and methylglyoxal, dimethylglyoxal and ethylglyoxal are compared for several different relative conformations of the constituent molecules. The extent and sign of the charge transfer is similar for all three molecules; the ketoaldehyde acts as an electron acceptor only for the stacked conformation. Similar calculations on alpha-hydroxytetronic acid as a model for ascorbic acid show that it can act as either an acceptor from formamide or a donor to glyoxal.
对于甲酰胺与甲基乙二醛、二甲基乙二醛和乙基乙二醛之间电荷转移的从头算“超分子”计算结果，针对组成分子的几种不同相对构象进行了比较。对于所有这三种分子，电荷转移的程度和符号都是相似的；仅对于堆积构象，酮醛充当电子受体。以α-羟基丁炔二酸作为抗坏血酸的模型进行的类似计算表明，它既可以作为来自甲酰胺的受体，也可以作为向乙二醛的供体。
