Multistate Modeling of Hemithioindigo Isomerization

We present a multistate molecular mechanics model that captures both the ground (S₀) and triplet excited (T₁) states of hemithioindigo-based photoswitches — enabling nanosecond-scale molecular dynamics with near quantum mechanical accuracy.

By simulating thousands of trajectories, we reveal how different solvent environments impact Z/E-isomerization on the T₁ surface, both energetically and kinetically. Our approach not only delivers statistical insights like isomerization yields and vibrational relaxation times but also uncovers key mechanistic descriptors through committor analysis.

Check out this collaborative work from the Dirk Zahn, Henry Dube and our lab:

10.1021/acs.jpca.5c04082