Syntheses, crystal structures, and properties of four complexes based on polycarboxylate and imidazole ligands
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Isophthalic acid
Imidazole
Crystal Engineering
The stacking of layers forming three-dimensional periodic structures is explored in the general case, where neither the layers nor the stacking need to be close-packed, and the connectivity number for the system may be either two or four. Procedures are described whereby all possible stacking variants can be systematically derived for a given number of layers, and for a given number of possible stacking positions. The latter depends on the structure of the layer and on the stacking vector.
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Under solvothermal conditions, a three-dimensional mononuclear crystal AQNU-1, {[Co(H2L)(DPD)(H2O)2]·2DMA}n (H2L = 5-(bis(4-carboxybenzyl)amino)isophthalic acid, DPD = 4,4'-(2,5-diethoxy-1,4-phenylene)dipyridine) has been synthesized. The transformations of AQNU-1 to binuclear {[Co2(L)(DPD)1.5(H2O)3]·DMA·H2O}n (AQNU-2) and pentanuclear {[Co5(L)2(DPD)2(OH)2]·2H2O}n (AQNU-3) were realized by double stimulation of temperature and solvent, which were accomplished by single-crystal to single-crystal (SC-SC) reaction.
Isophthalic acid
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The dissociation constants of benzoic acid and 20 of its meta- or para-substituted derivatives and of isophthalic acid and ten of its 5-substituted derivatives have been measured in 50 wt% aqueous methanol. The Hammett ρ value for benzoic acid is 1.28; for isophthalic acid the ρ values are 1.21 (pK1) and 1.20 (pK2). The σmeta values for hydroxy and acetoxy are –0.01 and +0.29, respectively, in this system. Values for σmeta for CO2H and CO2– are calculated to be +0.28 and –0.20, respectively; however there are indications that these values are not completely structure-independent.
Isophthalic acid
Benzoic acid
Acid dissociation constant
Dissociation constant
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The two-dimensional pattern formation of hydrogen bonding isophthalic acid derivatives at the liquid/solid interface has been investigated using scanning tunneling microscopy. By varying the location and nature of alkyl substituents on the aromatic core in combination with the intrinsic hydrogen bonding properties of the isophthalic acid units, the two-dimensional supramolecular ordering has been controlled, leading to several different motifs.
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Abstract The physical characteristics of supramolecular assemblies composed of small building blocks are dictated by molecular packing patterns in the solid‐state. Yet, the structure–property correlation is still not fully understood. Herein, we report the unexpected cofacial to herringbone stacking transformation of a small aromatic bipyridine through co‐assembly with acetylated glutamic acid. The unique solid‐state structural transformation results in enhanced physical properties of the supramolecular organizations. The co‐assembly methodology was further expanded to obtain diverse molecular packings by different bipyridine and acetylated amino acid derivatives. This study presents a feasible co‐assembly approach to achieve the solid‐state stacking transformation of supramolecular organization and opens up new opportunities to further explore the relationship between molecular arrangement and properties of supramolecular assemblies by crystal engineering.
Crystal Engineering
Supramolecular assembly
Physical property
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The molecular structure and stacking mode relationship is the core of creating planar layer-stacked materials by crystal engineering. However, it remains highly challenging to clarify the relationship. By exhaustively extracting 50 compounds with D2h or D3h molecular point groups from the Cambridge Structural Database, we study in this work, the characteristics of planar layer-stacked molecules and those of others for comparison. For a hydrogenous molecule, it requires both a strong donor and acceptor of hydrogen bonds (HBs) therein and both large positive and negative electrostatic potential extremes (e.g., ≥35 kcal/mol at the theoretical level of B3LYP/6-311G(d)) situated on its edge for planar layer stacking, while regarding the H free molecules stacked in planar layers, they are prone to be sparsely arranged, and the intralayer intermolecular interactions belong to weak halogen bonding or other weak van der Waals attraction, with rather small electrostatic potential extremes on their edges and/or faces. Additionally, we first propose the definitions of six types of stacking modes to scientifically and exactly classify them based on the relative orientations and arrangement of molecular planes in the crystal. Accordingly, a strategy for constructing planar layer stacking with strong HBs is proposed. This work is expected to benefit the crystal engineering of planar layer-stacked materials.
Crystal Engineering
Crystal (programming language)
Acceptor
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Anhydrous
Isophthalic acid
Cocrystal
Crystal Engineering
Crystal (programming language)
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Imidazole
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Because of their resolvable crystal structure, organic conjugated small molecules are intrinsically ideal for elucidating the relationship between microstructures and charge transport properties. It has been reported that the charge transport properties depend on molecular structure and molecular packing. In the solid state, π–π stacking of small molecules is significant in the charge transport process. Since π–π stacking of conjugated small molecules is influenced at different degrees by other intra- and intermolecular interactions, as a result, π–π stacking and further the charge transport properties can be controlled or tuned by crystal engineering through precise chemical modification. In this perspective, we give some typical examples illustrating the strategy of controlling π–π stacking in single crystals. Furthermore, we attempt to clarify the complex relationship between π–π stacking and other types of molecular interactions, and its influence on charge transport properties.
Crystal Engineering
Crystal (programming language)
Organic semiconductor
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Synthons guided the types of N–H⋯π interactions and stacking to cause quenching of emissions.
Synthon
Isophthalic acid
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