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In order to locate the TS, we first carried out IRC calculations from the TS in both the forward and the reverse directions and then performed subsequent geometry optimizations to locate the two minima
-
In order to locate the TS, we first carried out IRC calculations from the TS in both the forward and the reverse directions and then performed subsequent geometry optimizations to locate the two minima.
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-
Natural population analysis is also used to calculate f k + and f k -, see Supporting Information.
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3 pair. An optimization of the structure of the adduct obtained from experiment at the HF/3-21G level gave a structure with R = 3.5 Å, and using the ONIOM(MPW1K) approach and a starting structure with R = 1.6 Å gave a more reasonable structure with a N-B distance of 1.653 Å. The "weakly interacting" complex optimized to the structure with N-B distances of 3.4 (HF/3-21G) and >5.6 Å (ONIOM), respectively. For details, see
-
3 pair. An optimization of the structure of the adduct obtained from experiment at the HF/3-21G level gave a structure with R = 3.5 Å, and using the ONIOM(MPW1K) approach and a starting structure with R = 1.6 Å gave a more reasonable structure with a N-B distance of 1.653 Å. The "weakly interacting" complex optimized to the structure with N-B distances of 3.4 (HF/3-21G) and >5.6 Å (ONIOM), respectively. For details, see
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