Abstract
Mesoionic 1,3,4‐thiadiazolium‐3‐aminides are described according to their properties of chromatographic partitioning. Log values obtained from C18 and in‐house poly(methyloctylsiloxane) chromatographic columns correlated well with log P heteroatom contribution to overall lipophilicity. The pivotal role of partitioning from mobile to stationary phases is unraveled with GRID Molecular Interaction Fields, MIF. The descriptors extracted by the program VolSurf, resulted in partitioning being dependent on the hydrophilic‐lipophilic balance. Volume‐related terms and electrostatics of the heterocyclic ring are of major importance in the retention mechanism.
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