All-conjugated block copolymers are an emerging class of polymeric materials promising for organic electronic applications, but further progress requires a better understanding of their microstructure including crystallinity and self-assembly through micro-phase segregation. Here, we demonstrate remarkable changes in the thin film structure of a model series of all-conjugated block copolymers w...

Through comparison with ab initio reference data, we have evaluated the performance of various density functionals for describing pi-pi interactions as a function of the geometry between two stacked benzenes or benzene analogs, between two stacked DNA bases, and between two stacked Watson-Crick pairs. Our main purpose is to find a robust and computationally efficient density functional to be us...

Abstract Thin films comprising synthetically robust, scalable molecules have been shown to major potential for thermoelectric energy harvesting. Previous studies of molecular thin-films tended focus on massively parallel arrays discrete but identical conjugated wires assembled as a monolayer perpendicular the electrode surface and anchored via covalent bond, know self-assembled monolayers. In t...

The crystal structure of the title compound, C(31)H(16)BN(7)O, (CNPhO-BsubPc) is characterized by pairs of π-π stacking inter-actions between the concave faces of inversion-related BsubPc fragments with a centroid-centroid distance of 3.600 (1) Å. In addition, these pairs of mol-ecules are linked into chains along [101] through further weak π-π stacking inter-actions with a centroid-centroid di...

Cationic iridium complexes incorporated 4,5-diaza-9,9'-spirobifluorene as N(∧)N ancillary ligands, in which one (2) or two (3) phenyl groups were introduced onto 4,5-diazafluorene to afford intraligand π-π interactions. The X-ray crystal structures of complexes 2 and 3 show that the pendant phenyl ring forms strong intramolecular face-to-face π-stacking with the difluorophenyl ring of the cyclo...

Two polymorphs of 2,6-dichloropurine, C(5)H(2)Cl(2)N(4), have been crystallized and identified as the 9H- and 7H-tautomers. Despite differences in the space group and number of symmetry-independent molecules, they exhibit similar hydrogen-bonding motifs. Both crystal structures are stabilized by intermolecular N-H···N interactions that link adjacent molecules into linear chains, and by some non...

Two types of rod-coil block copolymers including poly(3-hexylthiophene)-block-poly(ethylene glycol) (P3HT-b-PEG) and PEG-block-polyaniline (PANI) were synthesized using Grignard metathesis polymerization, Suzuki coupling, and interfacial polymerization. Afterward, two types of single crystals were grown by self-seeding methodology to investigate the coily and rod blocks in grafted brushes and o...