V-shape or dumbbell? Structural insight into columnar packing of barium 3,4,5 tris(alkyloxy)benzenesulfonates

Volkov, N.V.; Bakirov, A.V.; Shcherbina, M.A.; Stupnikov, A.A.; Sukhanov, L.P.; Goryachevskiy, A.V.; Dmitryakov, P.V.; Beginn, U.; Möller, M.; Chvalun, S.N.

Авторы: Volkov N.V., Bakirov A.V., Shcherbina M.A., Stupnikov A.A., Sukhanov L.P., Goryachevskiy A.V., Dmitryakov P.V., Beginn U., Möller M., Chvalun S.N.
Журнал: Materials Science & Engineering B: Solid-State Materials for Advanced Technology
Том: 329
Год издания: 2026
Издательство: Elsevier BV
Местоположение издательства: Netherlands
Номер статьи: 119444
DOI: 10.1016/j.mseb.2026.119444
Аннотация: We report a systematic investigation of how subtle molecular design controls the condensed-phase self-assembly of wedge-shaped dendrons based on barium 3,4,5-tris(alkyloxy)benzenesulfonates, spanning a range of alkyl-tail lengths. Beyond mapping phase behavior, this work uncovers an unusual structural regime for bivalent benzenesulfonate salts: they self-organize into both ordered and disordered columnar mesophases while maintaining a nearly constant column diameter across the order–disorder transition. Structural analysis indicates that these columns are stabilized by pronounced interpenetration of the aliphatic tails and by benzene units that can tilt or rotate with respect to the column axis—features that depart from conventional rigid-column models. To pinpoint the origin of this packing mechanism we combine experimental phase characterization with quantum-chemical analysis of the ionic coordination environment. The calculations reveal that V-shaped dendrons are simultaneously energetically favored and sterically accommodated, outperforming a dumbbell arrangement. Collectively, these findings establish design principles for ionically coordinated columnar supramolecular aggregates whose order can be tuned without changing column dimensions.
Добавил в систему: Волков Николай Васильевич

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V-shape or dumbbell? Structural insight into columnar packing of barium 3,4,5 tris(alkyloxy)benzenesulfonatesстатья

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