Molecular Aggregations in Crystals of Butene Isomers Determined at High Pressure

Abstract

The crystal structures of all four ambient-condition gaseous butene isomers have been determined, for the first time, by high-pressure single-crystal X-ray diffraction. 1-Butene (but-1-ene, B), cis-2-butene ((2Z)-but-2-ene, CB), trans-2-butene ((2E)-but-2-ene, TB), and isobutene (2-methylprop-1-ene, IB) at high pressure and room temperature froze at 3.65, 1.55, 0.50, and 1.40 GPa, respectively. B, CB, TB, and IB crystallize in the centrosymmetric space groups of Pnma, C2/c, P2₁/c, and P6₃/m, respectively. All of these crystals remain stable within the investigated pressure range. The physical properties of the studied butene isomers have been correlated with their molecular structures, interatomic distances, and molecular packing.

The crystal structures of all four butene isomers have been determined by high-pressure single-crystal X-ray diffraction. The physicalproperties of the investigated C₄H₈ isomers have been correlated with their molecular structures, interatomic distances, and molecularpacking.