Figure 7.

xtb-MD simulations corroborate a rotational exchange process in TRIM/1E. Distance trajectory between selected atoms from semiempirical MD at 340 K for a TRIM/1E complex in CD₂Cl₂. From 0 to 3000 ps (red shaded box), tilting and switching of imine inside the complex occur (similar to the exchange between Type E-I and E-II in TRIP). Then a rotation occurs after 3000 ps (dotted line) with continued switching and tilting (green shaded box) leading to an averaged BINOL backbone signal observed in NMR. The red shaded binary complex is related to the green shaded binary complex by a 180° rotation of the imine. In the red shaded binary complex E-II conformation is marked by a short distance between C58 and H10, while in the E-I conformation C80 is in proximity with H25. The green shaded binary complex showed the alternation of the contact matrix after the rotation of the imine.