Coupling and decarboxylation mechanism of oxaloacetic acid and ethylenediamine: A theoretical investigation

The decarboxylation mechanism of deprotonated oxaloacetate at pH = 8.0 in aid of protonated ethylenediamine was investigated systematically by full optimization at M06‐2X/6‐311++G(d,p) level combined with the CPCM solvation model to consider the effect of bulk water, where the roles of the carbinola...

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Veröffentlicht in:	Journal of physical organic chemistry 2019-08, Vol.32 (8), p.n/a
1. Verfasser:	Cheng, Xueli
Format:	Artikel
Sprache:	eng
Schlagworte:	Ammonia Carboxyl group Decarboxylation Dehydration Ethylenediamine Hydrogen bonds M06‐2X NH2CH2CH2NH3 Optimization oxaloacetate Protons Solvation
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