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. 2019 Mar 1;11(3):398. doi: 10.3390/polym11030398

Table 5.

Energetic description for aniline addition to 4-methylidene-cyclohexa-2,5-diene-1-iminium (MCH⁺) reactions.

Reaction	Δ_rE₀ (kJ/mol)		Δ^‡E₀ (kJ/mol)
Reaction	Water	Aniline	Water	Aniline
IM5H⁺ + A → TS6 → IM6H⁺ + A ¹	−49.2	−61.4	29.2	31.6
A+MCH⁺ → TS6 → 4,4′-MDAH⁺	−62.2	−64.4	17.8	22.5
A+MCH⁺ → TS6* → 2,4 MDAH⁺	−45.1	−49.0	15.5	18.9
A+MCH⁺ → TS6* → 2′,4-MDAH⁺	−52.7	−53.6	−1.9	2.3
A+MCH⁺ → TS6* → 3,4-MDAH⁺	48.4	45.2	54.8	57.4

¹ IM5H⁺ represents complex of MCH⁺, A and water while IM6H⁺ stands for water complex of 4,4′-MDAH⁺ (see Figure 1).