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. Author manuscript; available in PMC: 2020 Sep 26.
Published in final edited form as: J Phys Chem B. 2019 Sep 18;123(38):8065–8073. doi: 10.1021/acs.jpcb.9b08178

Figure 4. Spin Density plots along the triplet transition state region.

Figure 4.

The numbering corresponds to the points shown in Fig. 3. The majority of the density is positive (green) with some minor negative (yellow) contributions. The spin density along this UKS-DFT/MM triplet pathway integrates to 2. Spin distribution remains similar through the early transition region (points 1–4), but as the reaction progresses toward the second crossing, the spin builds up on substrate C3.