As part of her MSc research Sara Joulaei-Zonouz (UVic, MSc 2023) studied an organic dye molecule that was designed to exhibit an enormous solvatochromic shift from a twisted excited state geometry - these excited states are called Twisted Internal Charge Transfer (TICT) states. While the molecule behaved experimentally as it should (we checked!), Sara found out - through a lot of ab initio calculations - that it does all this without actually forming a TICT state. A real twist in that story..!
The RSC New Journal of Chemistry article [link] is a real tour de force of computational and experimental studies to learn more about these kind of molecules and their elusive excited state conformations.