Cocrystals Definitions

Lara‐Ochoa, Francisco; Espinosa‐Pérez, Georgina

doi:10.1080/10610270701501652

Cited by 120 publications

(55 citation statements)

References 32 publications

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“…Recent explosive cocrystallization has attracted considerable interest in energetic material field . It is generally accepted to be one kind supermolecule composed of two existing explosives by the molecule recognition and self‐assembly.…”

Section: Introductionmentioning

confidence: 99%

Molecular dynamics simulation and density functional theory insight into the cocrystal explosive of hexaazaisowurtzitane/nitroguanidine

Ding

Gou

Ren

et al. 2015

Int J of Quantum Chemistry

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Theoretical methods involving molecular dynamics (MD) simulation and density functional theory were performed to investigate the different molecular ratios, mechanical Properties, structure, trigger bond, and intermolecular interaction of hexaazaisowurtzitane (CL-20)/nitroguanidine (NQ) cocrystal explosive. Results of MD simulation show that CL-20 and NQ packed in ratios of 1:1 present the larger binding energy and better mechanical properties than any other molecular ratios, which indicates 1:1 cocrystal can form the stable crystal structure. Shorter length and larger dissociation energy of trigger bond in composite structure than in isolated CL-20 component suggests that the cocrystal may exhibit less sensitive than CL-20. Analyses of atoms in molecules, reduced density gradient, and natural bond orbital confirm that intermolecular interactions are mainly derived from a series of weak hydrogen bond and strong vdW forces, involving of NHÁÁÁO, CHÁÁÁO, CHÁÁÁN, OÁÁÁN, and OÁÁÁO. Additionally, composite structures of 2 and 3 bringing us more attractive performance will act as a key role in constructing of CL-20/NQ cocrystal explosive.

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Section: Introductionmentioning

confidence: 99%

Molecular dynamics simulation and density functional theory insight into the cocrystal explosive of hexaazaisowurtzitane/nitroguanidine

Ding

Gou

Ren

et al. 2015

Int J of Quantum Chemistry

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“…Co-crystals consist of a single crystalline phase of multiple components in a given stoichiometric ratio, where the different molecular species interact by hydrogen bonding or by other non-covalent bonds [8]. Because of its strength and directionality, the hydrogen bond has been the most important interaction in co-crystal formation [8,9]. The term co-crystal encompasses molecular compounds, molecular complexes, solvates, inclusion compounds, channel compounds, clathrates, and possibly a few other type of multi-component crystals [10,11].…”

Section: Introductionmentioning

confidence: 99%

A Novel 1:1 Co-Crystal of Bis(1,10-Phenanthroline)(1,10-Phenanthroline-5,6-Dione)Nickel(II) Hexafluorophosphate and Tris(1,10-Phenanthroline)Nickel(II) Hexafluorophosphate Complexes, [Ni(phen)2(phen-dione)] [Ni(phen)3] (PF6)4

et al. 2011

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The purpose of this study was to investigate whether co-crystals form by simply mixing pure solutions of [Ni(phen) 3 ](PF 6 ) 2 and [Ni(phen) 2 (phen-dione)](PF 6 ) 2 where phen is 1,10-phenanthroline and phen-dione is 1,10-phenanthroline-5,6-dione. The 1:1 cocrystal, [Ni(phen) 2 (phen-dione)][Ni(phen) 3 ](PF 6 ) 4 ÁCH 3 CN has been characterized by elemental analysis, IR, paramagnetic NMR, and UV-vis spectroscopies, cyclic voltammetry, and single crystal X-ray structure analysis. The title complex crystallized in triclinic crystal system (z = 2) with space group of Pī, a = 13.201 (2) Å , b = 14.782(3) Å , c = 22.294(4) Å , a = 81.575(15) o , b = 88.756(15) o , c = 88.032(15) o and V = 4300.1(14) Å 3 . A careful inspection of the packing pattern in the lattice reveals that non-covalent interactions of three different types, viz.C-HÁÁÁF, C=OÁÁÁH-C and C-HÁÁÁp interactions, are active in the lattice. The coordination around the Ni(II) centers is a distorted octahedral, with bite angles of 78.3-79.8 o for the chelating phen and phen-dione ligands. Cyclic voltammetry of this co-crystal shows that the Ni(III/II) couple is quasireversible. The effective magnetic moment (l eff ) of the co-crystal was measured to be 2.87 BM per Ni(II) ion by Evans method. The magnitude of l eff is consistent with magnetic moment for octahedral Ni(II) complexes.

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“…1 These components coexist in a definite stoichiometric ratio via hydrogen bonds or other types of non-covalent interactions. 2,3 It has been reported that cocrystals might improve solubility, dissolution rate, 4,5 stability, 6 and reduce hygroscopicity. 7 Cocrystals have been studied to enhance oral bioavailability 8 and control drug release.…”

Section: Introductionmentioning

confidence: 99%

Fourier Transform Near-Infrared Spectroscopy Used for Purity Determination of Rhein-L-arginine Cocrystal (Argirein)

et al. 2013

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Cocrystals Definitions

Cited by 120 publications

References 32 publications

Molecular dynamics simulation and density functional theory insight into the cocrystal explosive of hexaazaisowurtzitane/nitroguanidine

Molecular dynamics simulation and density functional theory insight into the cocrystal explosive of hexaazaisowurtzitane/nitroguanidine

A Novel 1:1 Co-Crystal of Bis(1,10-Phenanthroline)(1,10-Phenanthroline-5,6-Dione)Nickel(II) Hexafluorophosphate and Tris(1,10-Phenanthroline)Nickel(II) Hexafluorophosphate Complexes, [Ni(phen)2(phen-dione)] [Ni(phen)3] (PF6)4

Fourier Transform Near-Infrared Spectroscopy Used for Purity Determination of Rhein-L-arginine Cocrystal (Argirein)

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