Table 5. Calculated Quantum Chemical Parameters for BPs Using DFT-B3LYP/6-31G.

compounds → parameters↓	neutral phase		protonated phase
6-31G	BP-1	BP-2	BP-1	BP-2
EHOMO (eV)	–3.108	–3.162	–7.480	–7.233
ELUMO (eV)	–1.433	–1.579	–5.147	–5.093
ΔE (eV)	1.675	1.583	2.333	2.140
η	0.837	0.791	1.166	1.070
σ	1.194	1.264	0.857	0.934
χ (eV)	2.27	2.37	6.31	6.16
ΔN	1.52	1.54	–0.638	–0.626