Atmospheric oxidation mechanism and kinetics of 2-bromo-4, 6-dinitroaniline by OH radicals – a theoretical studyElectronic supplementary information (ESI) available: The optimized structures of the reactant, reactant complexes, intermediate complexes and intermediates, involved in the initial reaction of BNA with OH radicals are shown in Fig. S1. Harmonic vibrational frequencies for the reactants, reactant complexes, transition states, intermediate complexes and intermediate for the initial reactions calculated at the M06-2X/6-311++G(d, p) level of theory are summarized in Table S1. The Cartesian coordinates of the transition-state structure involved in the studied reactions, calculated at the M06-2X/6-311++G(d, p) level, are summarized in Table S2. The structural and topological parameters of reactant complexes (RC), the transition state (TS) and intermediate complexes (ICs), calculated using AIM analysis at the M06-2X/6-311++G(d, p) level, are summarized in Table S3. The rate constants for initial reactions calculated using CVT, TST and TST(SCT) methods are summarized in Table S4. The optimized structures of the intermediates involved in the subsequent reaction of I2, I4 and I6 are shown in Fig. S2, S4 and S6. The optimized structures of the intermediates and products participating in the subsequent reaction of I12, I21, I25 and I32 are shown in Fig. S3, S5, S7 and S8. See DOI: 10.1039/c9cp04271g

Atmospheric oxidation mechanism and kinetics of 2-bromo-4, 6-dinitroaniline by OH radicals – a theoretical studyElectronic supplementary information (ESI) available: The optimized structures of the reactant, reactant complexes, intermediate complexes and intermediates, involved in the initial reaction of BNA with OH radicals are shown in Fig. S1. Harmonic vibrational frequencies for the reactants, reactant complexes, transition states, intermediate complexes and intermediate for the initial reactions calculated at the M06-2X/6-311++G(d, p) level of theory are summarized in Table S1. The Cartesian coordinates of the transition-state structure involved in the studied reactions, calculated at the M06-2X/6-311++G(d, p) level, are summarized in Table S2. The structural and topological parameters of reactant complexes (RC), the transition state (TS) and intermediate complexes (ICs), calculated using AIM analysis at the M06-2X/6-311++G(d, p) level, are summarized in Table S3. The rate constants for initial reactions calculated using CVT, TST and TST(SCT) methods are summarized in Table S4. The optimized structures of the intermediates involved in the subsequent reaction of I2, I4 and I6 are shown in Fig. S2, S4 and S6. The optimized structures of the intermediates and products participating in the subsequent reaction of I12, I21, I25 and I32 are shown in Fig. S3, S5, S7 and S8. See DOI: 10.1039/c9cp04271g