Gihm, Se Hoon Kim, Bong Gi Kim, Sehoon Seo, Jangwon Park, Soo Young Park, Chong Rae 2024-01-20T18:02:30Z 2024-01-20T18:02:30Z 2021-09-01 2010-12-15 0022-2860 https://pubs.kist.re.kr/handle/201004/130828 This study aimed at elucidating the self-assembly structure of newly synthesized three-armed discotic liquid crystal molecules (DLCs) which give rise to small-angle X-ray scattering (SAXS) profiles that have difficulties in the direct determination of the symmetry of long-range intercolumnar lattice. The self-assembly structure of newly synthesized two analogues of DLCs, viz. 1,3,5-tris[2-(4-dodecyloxyphenyl)-oxadiazol-5-yl]benzene (TDOB) and 1,3,5-tris[2-(3,4,5-tris-dodecyloxyphenyl)-oxadiazol-5-yl]benzene (TTDOB), being discerned only in the number of dodecyloxyphenyl tails on each oxadiazol arm, were elucidated by comparative analyzes between experimentally observed SAXS profiles and those generated from a computational method. TTDOB molecules exhibited a typical SAXS profile of a hexagonal columnar mesophase, but TDOB molecules showed an ambiguous one hard to analyze. We found that, in TDOB molecules, the low degree of branching caused the localized conjugated electrons, which leads to weakening of interdisc interactions of core part and loosing the packing of disc molecules. And the free space between arms, afforded by a single branch on each arm, and electrostatic interactions between opposite charges on neighboring molecules which come from the localized electrons, allow TDOB columns to pack more closely than the disc diameter, then to form an interdigitated columnar structure. Such self-assembly structure is thought to be the result of the balance of various intermolecular interactions, so the self-assembly structures were tried to explain through a relative contribution of each intermolecular interaction component, that is, individual interaction energy values that we can calculate. With our proposed approaches, it is expected to widen our understanding of the self-assembly structures of various materials including DLCs. (C) 2010 Elsevier B.V. All rights reserved. English ELSEVIER SCIENCE BV POWDER DIFFRACTION DATA COLUMNAR ORIGIN HEXABENZOCORONENE POLYMERIZATION DERIVATIVES FABRICATION FIBERS PHASE Characterization of self-assembled structure of discotic liquid crystal molecules using small-angle X-ray scattering and computer simulation methods based on intermolecular interactions Article 10.1016/j.molstruc.2010.10.008 1 JOURNAL OF MOLECULAR STRUCTURE, v.984, no.1-3, pp.371 - 375 JOURNAL OF MOLECULAR STRUCTURE 984 1-3 371 375 scie scopus 000285659400052 Chemistry, Physical Chemistry Article POWDER DIFFRACTION DATA COLUMNAR ORIGIN HEXABENZOCORONENE POLYMERIZATION DERIVATIVES FABRICATION FIBERS PHASE Discotic liquid crystal Interdigitated columnar structure Small-angle X-ray scattering Computational ab initio structure determination Relative contribution Intermolecular interaction