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The geometries of 8 dienes and 18 dienophiles are optimized at the B3LYP/6‐311 + G (d) level. The ionization potential (I), electron affinity (A), electronegativity (χ), hardness (η), chemical potential (μ), global electrophilicity (ω), electron accepting power (ω+) and electron donating power (ω−) values are computed employing ΔSCF method. The net reactivity index (Δ), electrophilicity difference...
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