. 2024 Jan 23;89(3):1458–1464. doi: 10.1021/acs.joc.3c02075

Table 1. Rate Constants and 2° CH/D KIEs of Styrene Oxidation with O(³P).

reactant X	rate constant (k_A)^a	2° KIE_expt^a	2° KIE_calc^b
styrene	20.4 ± 0.3
styrene-α-d₁	20.6 ± 0.3	0.99 ± 0.02	1.01
styrene-β,β-d₂	23.3 ± 0.4	0.88 ± 0.02	0.86
styrene-α,β,β-d₃	24.3 ± 0.5	0.84 ± 0.03	0.87

Experimentally determined rate constants (× 10⁹ M^–1 s^–1) and 2° CH/D KIEs from kinetic competition experiments.

Computationally modeled 2° CH/D KIEs using the M06-2X/GCP(DFT/6-31G(d)) level of theory.

Table 1. Rate Constants and 2° CH/D KIEs of Styrene Oxidation with O(3P).