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Partial charge transfer in the salt co-crystal of l-ascorbic acid and 4,4'-bi-pyridine.

ABSTRACT: In the title 1:2 co-crystal, C₁₀H₉N₂ ⁺·(C₆H_7.75O₆·C₆H_7.25O₆)^-, l-ascorbic acid (LAA) and 4,4'-bi-pyridine (BPy) co-crystallize in the chiral space group P2₁ with two mol-ecules of LAA, and one mol-ecule of bpy in the asymmetric unit. The structure was modeled in two parts due to possible proton transfer from LAA to the corresponding side of the bpy mol-ecule having an occupancy of approximately 0.25 and part 2 with an occupancy of approximately 0.75. In this structure, LAA forms hydrogen bonds with neighboring LAA mol-ecules, forming extended sheets of LAA mol-ecules which are bridged by bpy mol-ecules. A comparison to a related and previously published co-crystal of LAA and 3-bromo-4-pyridone is presented.

SUBMITTER: Sylvester E

PROVIDER: S-EPMC6658955 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Crystal structure of 4,4'-dimeth-oxy-2,2'-bi-pyridine.

Project description:In the title compound, C12H12N2O2, the dihedral angle between the planes of the two pyridine rings is 5.8 (1)°. Neighbouring mol-ecules are linked via C(Me)-H⋯N inter-actions, generating a two-dimensional sheet structure; C-H⋯π inter-actions further link the mol-ecules into a three-dimensional network. An overlapped arrangement of parallel pyridine rings in neighbouring mol-ecules [centroid-to-centroid distance = 3.6655 (15) Å] is observed in the crystal structure.

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Redetermined structure of 4,4'-bi-pyridine-1,4-phenyl-enedi-acetic acid (1/1) co-crystal.

Project description:The asymmetric unit of the title 1:1 co-crystal, C10H8N2·C10H10O4, consists of one half-mol-ecule each of 4,4'-bi-pyridine and 1,4-phenyl-enedi-acetic acid: the complete mol-ecules are generated by crystallographic inversion centres. The dihedral angle between the -CO2H group and the benzene ring in the diacid is 73.02?(7)°. In the crystal, the components are linked by O-H?N hydrogen bonds, generating [1-2-1] chains of alternating amine and carb-oxy-lic acid mol-ecules. The chains are cross-linked by C-H?O inter-actions. This structure was previously incorrectly described as a (C10H10N2)(2+)·(C10H8O4)(2-) mol-ecular salt [Jia et al. (2009 ?). Acta Cryst. E65, o2490-o2490].

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Crystal structure of catena-poly[[chlorido-(4,4'-dimethyl-2,2'-bi-pyridine-?(2) N,N')copper(II)]-?-chlorido].

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Project description:Organic donor-acceptor (D-A) co-crystals have attracted much interest due to their important optical and electronic properties. Co-crystals having ⋯DADA⋯ π-stacked morphologies are especially interesting because photoexcitation produces a charge-transfer (CT) exciton, D˙+-A˙-, between adjacent D-A molecules. Although several studies have reported on the steady-state optical properties of this type of CT exciton, very few have measured the dynamics of its formation and decay in a single D-A co-crystal. We have co-crystallized a peri-xanthenoxanthene (PXX) donor with a N,N-bis(3-pentyl)-2,5,8,11-tetraphenylperylene-3,4:9,10-bis(dicarboximide) (Ph4PDI) acceptor to give an orthorhombic PXX-Ph4PDI ⋯DADA⋯ π-stacked co-crystal with a CT transition dipole moment that is perpendicular to the transition moments for S n ← S0 excitation of PXX and Ph4PDI. Using polarized, broadband, femtosecond pump-probe microscopy, we have determined that selective photoexcitation of Ph4PDI in the single co-crystal results in CT exciton formation within the 300 fs instrument response time. At early times (0.3 ≤ t ≤ 500 ps), the CT excitons decay with a t -1/2 dependence, which is attributed to CT biexciton annihilation within the one-dimensional ⋯DADA⋯ π-stacks producing high-energy, long-lived (>8 ns) electron-hole pairs in the crystal. These energetic charge carriers may prove useful in applications ranging from photovoltaics and opto-electronics to photocatalysis.

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Crystal structure of [tris-(4,4'-bi-pyridine)]-diium bis-(1,1,3,3-tetra-cyano-2-eth-oxy-propenide) trihydrate.

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| S-EPMC5120698 | biostudies-other

High Pressure Spectroscopic Investigation on Proton Transfer in Squaric Acid and 4,4'-Bipyridine Co-crystal.

Project description:In attempt to the obtain detailed geometric information of proton transfer compound (subsequently denote as SQBP) formed between squaric acid (SQ)and 4,4'-bipyridine(BP), and to investigate the mechanisms of pressure-induced double proton transfer and related structural phase transition, we carried out in-situ high pressure Raman spectroscopy of SQBP up to 20 GPa. A solid-solid phase transition together with double proton transfer phenomenon was confirmed by Raman spectroscopy at about 1.5 GPa, and the activation of C?=?O stretching mode in Raman spectra indicates a square-ring structure of SQ with four symmetric C?=?O bond formation. These results are further supported by first-principals calculations and in-situ high pressure infrared absorption spectroscopy. Additionally, Raman intensity analysis suggests that a higher-order phase transition with planar BP molecular structure occurred in the pressure range of 3~6?GPa. As a result, the ? electron delocalization effect in BP dominated the intensity enhancement of C?=?O stretching mode in SQ. To the best of our knowledge, this is the first time observation of the intensity enhancement of proton donor's normal modes induced by proton acceptor's ? electron delocalization.

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?-4,4'-Bipyridine-?N:N'-bis-[aqua-(4,4'-bi-pyridine-?N)(l-valinato-?N,O)copper(II)] dinitrate dihydrate.

Project description:In the title dinuclear complex, [Cu(2)(C(5)H(10)NO(2))(2)(C(10)H(8)N(2))(3)(H(2)O)(2)](NO(3))(2)·2H(2)O, each of the two l-valinate anions chelates a Cu(II) center through the amino N and carboxyl-ate O atom, forming a five-membered ring. A 4,4'-bipyridine mol-ecule bridges two water-coordinated Cu atoms, each of which is connected to another 4,4'-bipyridine, giving rise to a square-pyramidal coordination geometry for the Cu(II) centers. The dinuclear dications, nitrate anions and uncoord-inated water mol-ecules are linked into a two-dimensional structure.

| S-EPMC2960237 | biostudies-literature

Crystal structure of 2,3'-bi-pyridine-2',6'-dicarbo-nitrile.

Project description:The title compound, C12H6N4, crystallizes with four independent mol-ecules (A, B, C and D) in the asymmetric unit. The dihedral angles between the two pyridine rings in each mol-ecule are 25.25?(8)° in A, 5.51?(9)° in B, 11.11?(9)° in C and 16.24?(8)° in D. In the crystal, mol-ecules A and B are linked by C-H?N hydrogen bonds to form layers extending parallel to the ab plane, while mol-ecules C and D are linked by C-H?N hydrogen bonds forming -C-D-C-D- chains propagating along the b-axis direction. The layers and the chains are stacked alternately along the c axis through offset ?-? and C?N?? [N-to-pyridine-centroid distance = 3.882?(2)?Å] inter-actions, resulting in the formation of a supra-molecular framework.

| S-EPMC6127714 | biostudies-literature

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