The potential energy surface is explored using density functional theory (DFT) at B3LYP level of theory.<br/>Global descriptive indices were determined computationally using 6-311+g  basis set for the isomers and several of their derivatives. The effect of substitution of the hydrogens with methyl groups is studied in relation to the stability of the molecules. Maleic acid and derivatives are more nucleophilic than fumaric acid and its derivatives. The electrophilicity values for the maleic and fumaric isomers are observed to have the opposite of the hardness trend in agreement with the minimum electrophilicity principle.

Global descriptive indices of 2-butenedioc acid and its derivatives

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