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Table 3 Ionization potential (I), electron affinity (A), chemical hardness (η), electronic chemical potential (µ), electrophilicity index (ω) nucleophilicity index (N), Fukui function (f k + and f k ¯ )

From: Facile synthesis of N- (4-bromophenyl)-1- (3-bromothiophen-2-yl)methanimine derivatives via Suzuki cross-coupling reaction: their characterization and DFT studies

S. no. I (eV) A (eV) η (eV) µ(eV) ω(eV) N (eV) f k + f k
3a − 5.82 − 2.07 1.87 − 3.94 4.15 3.29 0.08 0.21
3b − 5.55 − 1.89 1.83 − 3.72 3.78 3.56 0.11 0.08
3c − 5.90 − 2.03 1.93 − 3.96 4.06 3.21 0.39 0.32
3d − 5.80 − 2.03 1.88 − 3.91 4.06 3.31 0.10 0.08
3e − 5.36 − 1.88 1.74 − 3.62 3.76 3.75 0.11 0.06
3f − 5.75 − 2.04 1.85 − 3.89 4.08 3.36 0.10 0.08
3g − 5.80 − 2.18 1.81 − 3.99 4.39 3.31 0.10 0.07
3h − 5.38 − 1.77 1.80 − 3.57 3.54 3.73 0.10 0.07
3i − 4.52 − 4.17 0.17 − 4.34 55.39 4.59 0.16 0.15