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Supramolecular Synthons: Will Giant Rigid Superspheres Do?

ABSTRACT: For the first time, the concept of supramolecular synthons was applied to giant rigid superspheres based on pentaphosphaferrocene [Cp^RFe(?⁵-P₅)] (R = Me, Et) and Cu(I) halides, which reach 2.1-3.0 nm in diameter. Two supramolecular synthons, ?-? and ?-?, are discovered based on halogen···Cp^R and Cp*···Cp* specific interactions, respectively. The geometry of the synthons is reproducible in a series of crystal structures of various supramolecules. The ?-? synthon alone is realized more frequently for Br-containing superspheres. A combination of the ?-? and ?-? synthons is more typical for Cl-containing supramolecules. Each supramolecule can bear up to nine synthons to give mostly 2D and 3D architectures.

SUBMITTER: Peresypkina E

PROVIDER: S-EPMC4827143 | biostudies-literature | 2016 Apr

REPOSITORIES: biostudies-literature

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Supramolecular Synthons: Will Giant Rigid Superspheres Do?

Peresypkina Eugenia E Virovets Alexander A Scheer Manfred M

Crystal growth & design 20160223 4

For the first time, the concept of supramolecular synthons was applied to giant rigid superspheres based on pentaphosphaferrocene [CpRFe(η5-P5)] (R = Me, Et) and Cu(I) halides, which reach 2.1-3.0 nm in diameter. Two supramolecular synthons, σ-π and π-π, are discovered based on halogen···CpR and Cp*···Cp* specific interactions, respectively. The geometry of the synthons is reproducible in a series of crystal structures of various supramolecules. The σ- ...[more]

PMID: 27081373

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Project description:BACKGROUND:Co-crystal is a structurally homogeneous crystalline material that contains two or more neutral building blocks that are present in definite stoichiometric amounts. The main advantage of co-crystals is their ability to generate a variety of solid forms of a drug that have distinct physicochemical properties from the solid co-crystal components. In the present investigation, five co-crystals containing 2-amino-6-chloropyridine (AMPY) moiety were synthesized and characterized. RESULTS:The crystal structure of 2-amino-6-chloropyridine (AMPY) (I), and the robustness of pyridine-acid supramolecular synthon were discussed in four stoichiometry co-crystals of AMPY…BA (II), AMPY…2ABA (III), AMPY…3CLBA (IV) and AMPY…4NBA (V). The abbreviated designations used are benzoic acid (BA), 2-aminobenzoic acid (2ABA), 3-chlorobenzoic acid (3CLBA) and 4-nitrobenzoic acid (4NBA). All the crystalline materials have been characterized by (1)HNMR, (13)CNMR, IR, photoluminescence, TEM analysis and X-ray diffraction. The supramolecular assembly of each co-crystal is analyzed and discussed. CONCLUSIONS:Extensive N---H?·?·?·?N/N---H?·?·?·?O/O---H?·?·?·?N hydrogen bonds are found in (I-V), featuring different supramolecular synthons. In the crystal structure, for compound (I), the 2-amino-6-chloropyridine molecules are linked together into centrosymmetric dimers by hydrogen bonds to form homosynthon, whereas for compounds (II-V), the carboxylic group of the respective acids (benzoic acid, 2-aminobenzoic acid, 3-chlorobenzoic acid and 4-nitrobenzoic acid) interacts with pyridine molecule in a linear fashion through a pair of N---H?·?·?·?O and O---H?·?·?·?N hydrogen bonds, generating cyclic hydrogen-bonded motifs with the graph-set notation [Formula: see text] , to form heterosynthon. In compound (II), another intermolecular N---H?·?·?·?O hydrogen bonds further link these heterosynthons into zig-zag chains. Whereas in compounds (IV) and (V), these heterosynthons are centrosymmetrically paired via N---H?·?·?·?O hydrogen bonds and each forms a complementary DADA [D?=?donor and A?=?acceptor] array of quadruple hydrogen bonds, with graph-set notation [Formula: see text], [Formula: see text] and [Formula: see text].

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Supramolecular Synthons: Will Giant Rigid Superspheres Do?

Publications

Supramolecular Synthons: Will Giant Rigid Superspheres Do?

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