Table 2.

Values of dipole moment, energy as well as aromaticity indices calculated using B3LYP/6-311+G(d.p) method for rosmarinic acid and its lithium, sodium, and potassium salts.

	Rosmarinic Acid	Rosmarinates
		RA-Li	RA-Na	RA-K
Energy/Hartree 1	−1297.1	−1304.7	−1459.5	−1897.1
Energy variation ΔE 2/kJ/mol		−7351.4	−3675.7	−3675.7
Dipole moment/Debye (D) 3	4.480	6.736	8.457	10.207
Aromaticity indices [22,23,24]
HOMA 4 Ring A	0.9576	0.9580	0.9587	0.9576
HOMA Ring A’	0.9828	0.9849	0.9840	0.9840
I6 5 Ring A	92.0475	92.2489	92.1176	92.0475
I6 Ring A’	96.2393	96.6195	96.4861	96.4861
Aj 6 Ring A	0.9897	0.9902	0.9899	0.9897
Aj Ring A’	0.9977	0.9981	0.9980	0.9980
BAC 7 Ring A	0.8588	0.8628	0.8608	0.8588
BAC Ring A’	0.9313	0.9405	0.9385	0.9385

¹ Hartree = 2625.5 kJ/mol; ² ΔE = 2E(RA − M) + E(H₂) − 2E(M) − 2E(RA); ³ 1 D = 3.3356∙10⁻³⁰ C∙m; ⁴ HOMA—Harmonic Oscillator Model of Aromaticity; ⁵ I₆—Bird’s Index; ⁶ A_j—Julg’s Index; ⁷ BAC-Bond Alternation Coefficient.