Abstract
The crystal structure of phenylene–bithiophene oligomers (PTTP) has been investigated by powder X-ray diffraction measurements and ab initio Monte Carlo modelling. Two new hydroxyl-terminated PTTP powders, 5,5′-bis-4-(6-hydroxyhexyloxy)-phenyl-2,2′-bithiophene and the shorter alkyl chain substituted oligomer 5,5′-bis(4-hydroxyphenyl)-2,2′-bithiophene, are compared to single crystals of 5,5′-bis(4-ethylphenyl)-2,2′-bithiophene. The new molecules are characterized by a close packed, distorted hexagonal array with tilted short axes in a herringbone-type structure. Neighbouring molecules within layers are displaced along the long axis. Modelling the electrostatic potential surface suggests that electrostatic interactions are responsible for the observed herringbone-like ordering. Alkyl chains facilitate a partial mixing through interdigitation of aromatic and aliphatic moieties.
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