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. 2019 Nov 16;24(22):4159. doi: 10.3390/molecules24224159

Table 1.

MPWB1K/6-311G(d) global electronic chemical potential, μ, chemical hardness, η, electrophilicity, ω, and nucleophilicity, N, in eV, of NIs 1 and 13, allenoate 4.

μ η ω N
diphenyl NI 1 −3.38 5.05 1.13 4.89
dimethyl NI 13 −2.90 7.34 0.57 4.22
allenoate 4 −4.18 8.33 1.05 2.45