Research Article
Spectroscopic Investigations and DFT Calculations on 3-(Diacetylamino)-2-ethyl-3H-quinazolin-4-one
Table 3
Comparison of HOMO-LUMO energy gaps and related molecular properties of 2.
| | Molecular properties | B3LYP/6-311++G(d,p) | M06-2X/6-311++G(d,p) |
| | Energies (a.u) | −932.460118 | −932.085968 | | (e.V) | −6.938958 | −8.084022128 | | (e.V) | −1.819367576 | −0.828865336 | | Energy gap (e.V) | 5.119590424 | 7.459788024 | | Ionization potential () | 6.938958 | 8.084022128 | | Electron affinity () | 1.819367576 | 0.828865336 | | Global hardness () | 2.5597995212 | 3.627677972 | | Chemical potential () | 4.37912788 | 4.4564433732 | | Electrophilicity () | 3.74581419 | 2.73727385 | | Softness () | 0.390655593 | 0.2756584261 | | Dipole moment (debye) | 2.9159 | 2.8371 |
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