Abstract
High pressure reduces the zwitterionic mesomeric contribution and increases the thione contribution in 2-benzimidazole-2-thione. These mesomeric changes are manifested in the shortened bond S–C and elongated bond C–N in the S–C–N moiety. These transformations are consistent with the le Chatelier law, as they counteract the increase of electrostatic interactions when the intermolecular distances between electronegative sulfur atoms and arene π-electrons are compressed. The changing interactions affect the crystal strain and its structural transformations. Consequently, the crystal compression and thermal expansion initially, until about 1.0 GPa, are inconsistent with the inverse relationship rule of pressure and temperature effects. Some anomalous features of the thermal expansion can be associated with isostructural transformations of the crystal.
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