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(A) ΔE(3π,π* – 3n,π*) vs MCI(3n,π*) for 1–19H+, (B) ΔE(3π,π* – 3n,π*) vs MCI(3n,π*) for 9 and monosubstituted pyrazines, (C) E(3n,π*) vs ΔMCI(S0 – 3n,π*) for 9 and monosubstituted pyrazines, and (D) distorted structures of 9 obtained through a normal mode following algorithm.
