Using transition-path theory on the path from the least-to most-populated conformational basin indicate that NP2 and NP3 are intermediates to reach NP4 under NonPol condition (Figure ), Supporting information, Table ). For the Pol condition, direct transition from P1 to P4 occupies the majority of transition route (74.5 %). One potential explanation for this behavior lies within the variations in local solvation between the states, and more importantly the changes to solvation structure needed to interconvert between them.