Confirmed Mechanism for 1,8-Diaminonaphthalene and Ethyl Aroylpyrovate Derivatives Reaction, DFT/B3LYP, and Antimicrobial Activity of the Products

Table 2

MM⁺ internal energies computed over all proposed tautomers (12–18 and 21A–C).

Function	Compounds proposed
	12	13	14	15	16	17	18	21A	21B	21C
Total energy	−102992.175	−102982.874	−87772.794	−87765.524	−87763.048	−94928.863	−94899.331	−105923.799	−105925.533	−105917.534
Total energy (kcal/mol)	−164.1285	−164.1136	−139.8748	−139.8632	−139.8593	−151.2787	−151.2317	−168.8003	−168.8031	−168.7903
Binding energy (a.u.)	−5236.8731	−5227.5718	−4456.1687	−4448.8985	−4446.4225	−4988.7493	−4959.2172	−5579.3923	−5581.125	−5573.1271
Heat during formation (ΔHf) (kcal/mol)	−30.5761	−21.2748	36.1772	43.4475	45.9235	53.7847	83.3168	142.2527	142.5192	148.5179
ΔΔHf (kcal/mol)	0.0000	9.3013	66.753	74.0236	76.4996	84.3608	113.8929	0.0000	0.2665	6.2652