. 2024 Aug 19;89(17):12049–12061. doi: 10.1021/acs.joc.4c00843

Table 4. HOMO and LUMO Energies (Hartrees), Electronic Chemical Potential, μ; Chemical Hardness, η, Global Electrophilicity, ω; and Global Nucleophilicity, N, of 1b,e and 2a,b at B3LYP/6-31G* Computed on the Optimized Geometries at the Same Theoretical Level^a.

	E_HOMO (au)	E_LUMO (au)	μ (eV)	η (eV)	ω (eV)	N (eV)
1b	–0.1899	–0.0226	–2.89	4.56	0.92	3.95
1e	–0.1843	–0.0439	–3.10	3.82	1.26	4.11
2a	–0.2553	–0.0967	–4.79	4.31	2.66	2.17
2b	–0.2958	–0.0957	–5.33	5.45	2.61	1.07

We have computed the CDFT reactivity indexes at the B3LYP/6-31G* theoretical level since the electrophilicity and nucleophilicity scales were calculated and reported at this level of theory.^26b During the writing of this manuscript, a study on these scales at different theoretical methods was published.²⁹

Table 4. HOMO and LUMO Energies (Hartrees), Electronic Chemical Potential, μ; Chemical Hardness, η, Global Electrophilicity, ω; and Global Nucleophilicity, N, of 1b,e and 2a,b at B3LYP/6-31G* Computed on the Optimized Geometries at the Same Theoretical Levela.

Table 4. HOMO and LUMO Energies (Hartrees), Electronic Chemical Potential, μ; Chemical Hardness, η, Global Electrophilicity, ω; and Global Nucleophilicity, N, of 1b,e and 2a,b at B3LYP/6-31G* Computed on the Optimized Geometries at the Same Theoretical Level^a.