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Selected deformation densities Δρi show charge flow between NOCVs of TS and associated contributions to the total orbital energy (ΔEi in kJ/mol). Eigenvalues νi quantify the amount of transferred electron density (red: charge depletion, blue: charge accumulation). Iso-values are chosen for visual clarity. Bonding character of Δρi is (a) LP(N) → p*(S) donor–acceptor bond, (b) NH---F hydrogen bond.
