Table 2.
Total Energy, EHOMO, ELUMO, ∆E, dipole moment, ionization energy, electron affinity and softness parameter calculated at B3LYP/6-31 g(d,p) level for the H-bonded complexes, A/2Bn.
Complex | Total ENERGY, Hartree | EHOMO, eV | ELUMO, eV | ∆E, eV | Dipole moment, Debye | I.E, eV | E.A, eV | Global softness S = 1/∆E |
---|---|---|---|---|---|---|---|---|
A/2B8 | − 4251.182 | − 6.145 | − 2.991 | 3.155 | 20.80 | 6.145 | 2.991 | 0.317 |
A/2B10 | − 4408.445 | − 6.149 | − 2.988 | 3.161 | 20.53 | 6.149 | 2.988 | 0.316 |
A/2B12 | − 4565.712 | − 6.323 | − 3.004 | 3.318 | 20.07 | 6.323 | 3.004 | 0.301 |
A/2B16 | − 4880.242 | − 6.333 | − 3.002 | 3.331 | 19.64 | 6.333 | 3.002 | 0.300 |
EHOMO energy of the highest occupied molecular orbital, ELUMO energy of the lowest unoccupied molecular orbital and ∆E = ELUMO − EHOMO; orbital energy gap.