Quinoline-Based Materials: Spectroscopic Investigations as well as DFT and TD-DFT Calculations

Table 2

Calculated HOMO energy (E_H), LUMO energy (E_L), energy gap (E_g1), dipole moment (μ), and other quantum parameters such as electronegativity (χ), chemical potential (ρ), and chemical hardness (η) of DDP and DDPA molecular structures in the gaseous state obtained and obeying the B3LYP/6-31G (d) level of theory.

Compounds	EH (eV)	EL (eV)	Eg1 (eV)	μ (D)	χ (eV)	ρ (eV)	η (eV)
DDPA	−8.154	−5.345	2.809	1.503	−6.749	6.749	1.404
DDP	−7.881	−5.749	2.132	2.153	−6.815	6.815	1.066