Table 2.
The calculated aromaticity indices, dipole moments (Debye) and total energy (Hartree, 1 hartree = 2625.5 kJ/mol) calculated using B3LYP/6-311++G** method for trans o-coumaric acid and o-coumarates lithium, sodium and potassium.
| Acid | Li | Na | K | |
|---|---|---|---|---|
| Geometric Aromaticity Indices | ||||
| Aj | 0.991 | 0.992 | 0.992 | 0.993 |
| BAC | 0.900 | 0.910 | 0.906 | 0.915 |
| HOMA | 0.955 | 0.958 | 0.952 | 0.960 |
| GEO | 0.020 | 0.017 | 0.018 | 0.016 |
| EN | 0.025 | 0.025 | 0.030 | 0.025 |
| I6 | 92.652 | 93.182 | 93.023 | 93.482 |
| Dipole Moment | ||||
| Debye (D) | 5.046 | 1.909 | 5.488 | 6.155 |
| Energy | ||||
| Hartree | −573.632 | −580.615 | −735.372 | −1173.020 |
Aj—normalized function of the bond variance lengths; BAC—Bond Alternation Coefficient; HOMA—Harmonic Oscillator Model of Aromaticity; (GEO: bond length alternation; EN: bond elongation) I6—Bird’s index were calculated.