Fig. 5: Calculated schematic free-energy surfaces for the most favorable basic hydrolysis pathway of studied organic nitrates (RONO2) at the PCM_UFF/CBS-QB3//M06-2X/6-31+G(d,p) level. | npj Climate and Atmospheric Science

Fig. 5: Calculated schematic free-energy surfaces for the most favorable basic hydrolysis pathway of studied organic nitrates (RONO2) at the PCM_UFF/CBS-QB3//M06-2X/6-31+G(d,p) level.

From: Mechanism-based structure-activity relationship investigation on hydrolysis kinetics of atmospheric organic nitrates

Fig. 5

a Basic two-step reaction. b Basic E2 reaction. The free energies of RONO2 + OH− are set to zero (reference state). RCB, TSB-m (m = 1, 2, 3), PCB, IMB, and PB represent pre-reactive complexes, transition states, post-reactive complexes, intermediates, and products, respectively, where m denotes different transition states.

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