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1.
Balasubramanian Sridhar Jagadeesh Babu Nanubolu Krishnan Ravikumar 《Acta Crystallographica. Section C, Structural Chemistry》2013,69(10):1164-1169
Lamotrigine, an antiepileptic drug, has been complexed with three aromatic carboxylic acids. All three compounds crystallize with the inclusion of N,N‐dimethylformamide (DMF) solvent, viz. lamotriginium [3,5‐diamino‐6‐(2,3‐dichlorophenyl)‐1,2,4‐triazin‐2‐ium] 4‐iodobenzoate N,N‐dimethylformamide monosolvate, C9H8Cl2N5+·C7H4IO2−·C3H7NO, (I), lamotriginium 4‐methylbenzoate N,N‐dimethylformamide monosolvate, C9H7Cl2N5+·C8H8O2−·C3H7NO, (II), and lamotriginium 3,5‐dinitro‐2‐hydroxybenzoate N,N‐dimethylformamide monosolvate, C9H8Cl2N5+·C7H3N2O7−·C3H7NO, (III). In all three structures, proton transfer takes place from the acid to the lamotrigine molecule. However, in (I) and (II), the acidic H atom is disordered over two sites and there is only partial transfer of the H atom from O to N. In (III), the corresponding H atom is ordered and complete proton transfer has occurred. Lamotrigine–lamotrigine, lamotrigine–acid and lamotrigine–solvent interactions are observed in all three structures and they thereby exhibit isostructurality. The DMF solvent extends the lamotrigine–lamotrigine dimers into a pseudo‐quadruple hydrogen‐bonding motif. 相似文献
2.
Balakrishnan Umadevi Ponraj Prabakaran Packianathan Thomas Muthiah 《Acta Crystallographica. Section C, Structural Chemistry》2002,58(8):o510-o512
The title compound, trimethoprim (TMP) formate [systematic name: 2,4‐diamino‐5‐(3,4,5‐trimethoxybenzyl)pyrimidin‐1‐ium formate], C14H19N4O3+·CHO2?, reveals a pseudo‐quadruple hydrogen‐bonding motif consisting of six N—H?O hydrogen bonds involving two unpaired TMP cations and two formate anions which are symmetrically disposed. The hydrogen‐bonding motif is strikingly comparable with that observed in other TMP salts where the aminopyrimidine moieties of the TMP cations are centrosymmetrically paired. These conserved hydrogen‐bonding motifs may serve as robust synthons in crystal engineering and design. The characteristic pseudo‐quadruple hydrogen‐bonding motif and other intermolecular hydrogen bonds operating in the crystal form a two‐dimensional supramolecular sheet structure. 相似文献
3.
Thomas Gelbrich Neslihan Zencirci Ulrich J. Griesser 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(12):o751-o753
N—H...O bonding in a form of 5‐butyl‐5‐ethylbarbituric acid (systematic name: 5‐butyl‐5‐ethyl‐1,3‐diazinane‐2,4,6‐trione), C10H16N2O3, produces two distinct one‐dimensional motifs, viz. tape and ladder. Both are different from the ribbon chain motif observed in two previously reported polymorphs of the same compound. 相似文献
4.
From single‐chain folding to polymer nanoparticles via intramolecular quadruple hydrogen‐bonding interaction 下载免费PDF全文
Fei Wang Hongting Pu Ming Jin Haiyan Pan Zhihong Chang Decheng Wan Jiang Du 《Journal of polymer science. Part A, Polymer chemistry》2015,53(15):1832-1840
Single‐chain folding via intramolecular noncovalent interaction is regarded as a facile mimicry of biomacromolecules. Single‐chain folding and intramolecular crosslinking is also an effective method to prepare polymer nanoparticles. In this study, poly(methyl methacrylate‐co?2‐ureido‐5‐deazapterines functionalized ethylene methacrylate) (P(MMA‐co‐EMA‐DeAP)) is synthesized via free radical polymerization. The single‐chain folding of P(MMA‐co‐EMA‐DeAP) and the formation of the nanoparticles in diluted solution (concentration <0.005 mg/mL) are achieved via supramolecular interaction and intramolecular collapsing during the disruption‐reformation process of the hydrogen bonding triggered by water. The size and the morphology of the nanoparticles are characterized by dynamic light scattering, transmission electron microscope, and atomic force microscope. The results show that the size of the nanoparticles depends on the molecular weight of the polymer and the loading of 2‐ureido‐5‐deazapterines functionalized ethylene methacrylate (EMA‐DeAP) on the polymer backbone. © 2015 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2015 , 53, 1832–1840 相似文献
5.
Jian‐Hai Luo Xi‐He Huang Chang‐Cang Huang Xiao‐Juan Chen 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(6):m273-m276
Two pseudo‐polymorphic polymers, poly[ethylenediammonium [[aquacopper(II)]‐μ4‐benzene‐1,2,4,5‐tetracarboxylato] dihydrate], {(C2H10N2)[Cu(C10H2O8)(H2O)]·2H2O}n, (I), and poly[ethylenediammonium [copper(II)‐μ4‐benzene‐1,2,4,5‐tetracarboxylato] 2.5‐hydrate], {(C2H10N2)[Cu(C10H2O8)]·2.5H2O}n, (II), contain two‐dimensional anionic layers, ethylenediammonium (H2en) cations acting as counter‐ions and free water molecules. Although the topological structures of the two anionic layers are homologous, the coordination environments of the CuII centres are different. In (I), the CuII centre, sitting on a general position, has a square‐pyramidal environment. The two independent benzene‐1,2,4,5‐tetracarboxylate (btc) anions rest on centres of inversion. The CuII cation in (II) is located on a twofold axis in a square‐planar coordination. The H2en cation is on an inversion centre and the btc ligand is split by a mirror plane. Extensive hydrogen‐bonding interactions between the complexes, H2en cations and water molecules lead to the formation of three‐dimensional supramolecular structures. 相似文献
6.
Janusz Zachara Izabela D. Madura Andrzej Zimniak Irena Oszczapowicz Iwona Chrobak 《Acta Crystallographica. Section C, Structural Chemistry》2005,61(11):o625-o627
The structural analysis of deacetylcephalothin [systematic name: (6R,7R)‐3‐hydroxymethyl‐8‐oxo‐7‐(2‐thiophen‐2‐ylacetylamino)‐5‐thia‐1‐azabicyclo[4.2.0]oct‐2‐ene‐2‐carboxylic acid], C14H14N2O5S2, shows that the geometry of the central bicyclic moiety is close to the geometry exhibited by other biologically active cephalosporin antibiotics. The molecules are arranged in a helical chain running parallel to the 21 axis via a strong O—H⋯O hydrogen bond. The main helices are zipped together via N—H⋯O interactions, forming infinite layers. The supramolecular architecture is stabilized by O—H⋯S and C—H⋯O hydrogen bonds. 相似文献
7.
Andrew P. J. Brunskill Roger A. Lalancette Hugh W. Thompson 《Acta Crystallographica. Section C, Structural Chemistry》2001,57(9):1075-1078
The anhydrous form, (I), of the title compound, (?)‐2‐(1,2,3,4,4a,7‐hexahydro‐4a,8‐dimethyl‐1,7‐dioxo‐2‐naphthyl)propionic acid, C15H18O4, derived from a naturally occurring sesquiterpenoid, has two molecules in the asymmetric unit, (I) and (I′), differing in the conformations of the saturated ring and the carboxyl group. The compound aggregates as carboxyl‐to‐ketone hydrogen‐bonding catemers [O?O = 2.776 (3) and 2.775 (3) Å]. Two crystallographically independent sets of single‐strand hydrogen‐bonding helices with opposite end‐to‐end orientation pass through the cell in the b direction, one consisting exclusively of molecules of (I) and the other entirely of (I′). Three C—H?O=C close contacts are found in (I). The monohydrate, C15H18O4·H2O, (II), with two molecules of (I) plus two water molecules in its asymmetric unit, forms a complex three‐dimensional hydrogen‐bonding network including acid‐to‐water, water‐to‐acid, water‐to‐ketone, water‐to‐water and acid‐to‐acid hydrogen bonds, plus three C—H?O=C close contacts. In both (I) and (II), only the ketone remote from the acid is involved in hydrogen bonding. 相似文献
8.
9.
Dominik Cin
i Branko Kaitner 《Acta Crystallographica. Section C, Structural Chemistry》2008,64(10):o561-o565
In the title compounds, namely 3‐acetylanilinium bromide, C8H10NO+·Br−, (I), 3‐acetylanilinium nitrate, C8H10NO+·NO3−, (II), and 3‐acetylanilinium dihydrogen phosphate, C8H10NO+·H2PO4−, (III), each asymmetric unit contains a discrete cation, with a protonated amino group, and an anion. In the crystal structure of (I), the ions are connected via N—H...Br and N—H...O hydrogen bonds into a chain of spiro‐fused R22(14) and R24(8) rings. In compound (II), the non‐H atoms of the cation all lie on a mirror plane in the space group Pnma, while the nitrate ion lies across a mirror plane. The crystal structures of compounds (II) and (III) are characterized by hydrogen‐bonded networks in two and three dimensions, respectively. The ions in (II) are connected via N—H...O hydrogen bonds, with three characteristic graph‐set motifs, viz.C22(6), R21(4) and R46(14). The ions in (III) are connected via N—H...O and O—H...O hydrogen bonds, with five characteristic graph‐set motifs, viz.D, C(4), C12(4), R33(10) and R44(12). The significance of this study lies in its illustration of the differences between the supramolecular aggregations in the bromide, nitrate and dihydrogen phosphate salts of a small organic molecule. The different geometry of the counter‐ions and their different potential for hydrogen‐bond formation result in markedly different hydrogen‐bonding arrangements. 相似文献
10.
S. Natarajan S. Athimoolam 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(4):o263-o266
In the title compounds, C6H7N2O+·ClO4−, (I), and C6H7N2O+·C2HO4−, (II), the carboxamide plane is twisted from the plane of the protonated pyridine ring. Lamellar or sheet‐like structural features are observed through N—H⋯O and O—H⋯O hydrogen‐bonded motifs of cations and anions in (I) and (II), respectively. These sheets are aggregated through C(4) and C(5) chain motifs in (I) and (II), respectively. R12(4) ring motifs in (I) and R12(5) motifs in (II) are formed via pyridine–anion bifurcated N—H⋯O interactions. In (II), carboxamide groups form N—H⋯O dimers around the inversion centres of the unit cell, with R22(8) ring motifs. A 21 screw‐related helical or ribbon‐like structure along the b axis is formed in (II) through carboxamide and pyridinium N—H⋯O hydrogen bonds with the oxalate anions. 相似文献
11.
Grzegorz Dutkiewicz H. S. Yathirajan R. Ramachandran S. Kabilan Maciej Kubicki 《Acta Crystallographica. Section C, Structural Chemistry》2010,66(6):o274-o278
Two closely related oximes, namely 1‐chloroacetyl‐3‐ethyl‐2,6‐diphenylpiperidin‐4‐one oxime, C21H23ClN2O2, (I), and 1‐chloroacetyl‐2,6‐diphenyl‐3‐(propan‐2‐yl)piperidin‐4‐one oxime, C22H25ClN2O2, (II), despite their identical sets of hydrogen‐bond donors and acceptors, display basically different hydrogen‐bonding patterns in their crystal structures. While the molecules of (I) are organized into typical centrosymmetric dimers, created by oxime–oxime O—H...N hydrogen bonds, in the structure of (II) there are infinite chains of molecules connected by O—H...O hydrogen bonds, in which the carbonyl O atom from the chloroacetyl group acts as the hydrogen‐bond acceptor. Despite the differences in the hydrogen‐bond schemes, the –OH groups are always in typical anti positions (C—N—O—H torsion angles of ca 180°). The oxime group in (I) is disordered, with the hydroxy groups occupying two distinct positions and C—C—N—O torsion angles of approximately 0 and 180° for the two alternatives. This disorder, even though the site‐occupancy factor of the less occupied position is as low as ca 0.06, is also observed at lower temperatures, which seems to favour the statistical and not the dynamic nature of this phenomenon. 相似文献
12.
Angelika Baranowska‐Łączkowska Berta Fernández Robert Zaleśny 《Journal of computational chemistry》2013,34(4):275-283
Interaction‐induced static electric properties, that is, dipole moment, polarizability, and first hyperpolarizability, of the CO? (HF)n and N2? (HF)n, n = 1–9 hydrogen‐bonded complexes are evaluated within the finite field approach using the Hartree–Fock, density functional theory, Møller–Plesset second‐order perturbation theory, and coupled cluster methods, and the LPol‐n (n = ds, dl, fs, fl) basis sets. To compare the performance of the different methods with respect to the increase of the complex size, we consider as model systems linear chains of the complexes. We analyze the results in terms of the many‐body and cooperative effects. © 2012 Wiley Periodicals, Inc. 相似文献
13.
Krishnan Ravikumar Balasubramanian Sridhar 《Acta Crystallographica. Section C, Structural Chemistry》2007,63(4):o212-o214
In the title compound, 2C5H6N5+·C8H4O42−·C8H6O4·1.45H2O, the asymmetric unit comprises two adeninium cations, two half phthalate anions with crystallographic C2 symmetry, one neutral phthalic acid molecule, and one fully occupied and one partially occupied site (0.45) for water molecules. The adeninium cations form N—H⋯O hydrogen bonds with the phthalate anions. The cations also form infinite one‐dimensional polymeric ribbons via N—H⋯N interactions. In the crystal packing, hydrogen‐bonded columns of cations, anions and phthalate anions extend parallel to the c axis. The water molecules crosslink adjacent columns into hydrogen‐bonded layers. 相似文献
14.
Atkinson IM Bishop MM Lindoy LF Mahadev S Turner P 《Chemical communications (Cambridge, England)》2002,(23):2818-2819
Biguanide-like bidentate ligands in a variety of transition metal complexes of different geometries exhibit conformational changes upon protonation/deprotonation that alter their capacity to recognise complementary hydrogen bonding motifs. 相似文献
15.
Teshome B. Yisgedu Xuenian Chen Hima K. Lingam Zhenguo Huang Edward A. Meyers Sheldon G. Shore Ji‐Cheng Zhao 《Acta Crystallographica. Section C, Structural Chemistry》2010,66(1):m1-m3
The asymmetric unit of the title salt, 2NH4+·B10H102−·1.5H2O or (NH4)2B10H10·1.5H2O, (I), contains two B10H102− anions, four NH4+ cations and three water molecules. (I) was converted to the anhydrous compound (NH4)2B10H10, (II), by heating to 343 K and its X‐ray powder pattern was obtained. The extended structure of (I) shows two types of hydrogen‐bonding interactions (N—H...O and O—H...O) and two types of dihydrogen‐bonding interactions (N—H...H—B and O—H...H—B). The N—H...H—B dihydrogen bonding forms a two‐dimensional sheet structure, and hydrogen bonding (N—H...O and O—H...O) and O—H...H—B dihydrogen bonding link the respective sheets to form a three‐dimensional polymeric network structure. Compound (II) has been shown to form a polymer with the accompanying loss of H2 at a faster rate than (NH4)2B12H12 and we believe that this is due to the stronger dihydrogen‐bonding interactions shown in the hydrate (I). 相似文献
16.
Damien Montarnal François Tournilhac Manuel Hidalgo Ludwik Leibler 《Journal of polymer science. Part A, Polymer chemistry》2010,48(5):1133-1141
We combine the supramolecular chemistry of heterocyclic ureas with the chemistry of epoxides to synthesize new crosslinked materials incorporating both chemical and supramolecular hydrogen‐bonded links. A two‐step facile and solvent‐free procedure is used to obtain chemically and thermally stable networks from widely available ingredients: epoxy resins and fatty acids. The density of both chemical and physical crosslinks is controlled by the stoichiometry of the reactants and the use of a proper catalyst to limit side reactions. Depending on the stoichiometry, a wide range of thermomechanical properties can be attained. The method can be used to produce elastomeric objects of complex shapes. © 2010 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 48: 1133–1141, 2010 相似文献
17.
Roger A. Lalancette Andrew P. J. Brunskill Hugh W. Thompson 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(10):1260-1262
Molecules of the title compound, C9H14O3, adopt a chiral `boat–chair' conformation, in which the carboxyl group avoids potential cross‐ring ketone interactions by an outward `equatorial' orientation. The asymmetric unit contains two such molecules, one conformationally fixed without disorder, (I), and the other, (I′), extensively disordered, both in the bond lengths and angles of the carboxyl and by a coupled `up‐down' conformational disordering [ratio of 60:40 (1)] of the remote ends of the boat–chair system. Each molecule in the asymmetric unit forms a centrosymmetric hydrogen‐bonded carboxyl dimer with a second molecule of its own type. For (I), O?O = 2.658 (3) Å and O—H?O = 174°. For (I′), O?O = 2.653 (3) Å and O—H?O = 165°. A number of intermolecular C=O?H—C close contacts are found. 相似文献
18.
Yanping Wang Li Zhou Guoming Sun Jie Xue Zhifeng Jia Xinyuan Zhu Deyue Yan 《Journal of Polymer Science.Polymer Physics》2008,46(12):1114-1120
Poly(ethylene glycol) (PEG) can form either the inclusion complex with α‐cyclodextrins (α‐CDs) through host–guest interactions or the interpolymer complex with poly(acrylic acid) (PAA) through hydrogen‐bonding interaction. Mixing α‐CD, PEG, and PAA ternary components in an aqueous solution, the competition between host–guest and hydrogen‐bonding interactions occurs. Increasing feed ratio of α‐CD:EG:AA from 0:1:1 to 0.2:1:1 (molar ratio), various interesting supramolecular polymer systems, such as hydrogen‐bonding complex, dynamic polyrotaxane, crystalline inclusion complex, and thermoresponsive hydrogel, are successively obtained. © 2008 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 46: 1114–1120, 2008 相似文献
19.
Muhammed Aydin Tamer Uyar Mehmet Atilla Tasdelen Yusuf Yagci 《Journal of polymer science. Part A, Polymer chemistry》2015,53(5):650-658
An 2‐ureido‐4[1H]pyrimidinone (UPy) motif with self‐association capability (through quadruple hydrogen bonds) was successfully anchored onto montmorillonite clay layers. Polymer/clay nanocomposites were prepared by specific hydrogen bonding interactions between surface functionalized silica nanoclays and UPy‐bonded supramolecular poly(ethylene glycol) or poly(?‐caprolactone). The mixed morphologies including intercalated layers with a non‐uniform separation and exfoliated single layers isolated from any stack were determined by combined X‐ray diffraction and transmission electron microscopic measurements. Thermal analyses showed that all nanocomposites had higher decomposition temperatures and thermal stabilities compared with neat polymer. The differential scanning calorimetric data implied that the crystallinity of polymers did not show essential changes upon introduction of organomodified UPy clays. © 2014 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2015 , 53, 650–658 相似文献
20.
《Journal of computational chemistry》2018,39(21):1639-1647
The sensing mechanism of a fluoride‐anion probe BODIPY‐amidothiourea ( 1c ) has been elucidated through the density functional theory (DFT) and time‐dependent density functional theory (TDDFT) calculations. The theoretical study indicates that in the DMSO/water mixtures the fluorescent sensing has been regulated by the fluoride complex that formed between the probe 1c /two water molecules and the fluoride anion, and the excited‐state intermolecular hydrogen bond (H‐B) plays an important role in the fluoride sensing mechanism. In the first excited state, the H‐Bs of the fluoride complex 1cFH2 are overall strengthened, which induces the weak fluorescence emission. In addition, molecular orbital analysis demonstrates that 1cFH2 has more obvious intramolecular charge transfer (ICT) character in the S1 state than 1cH2 formed between the probe 1c and two water molecules, which also gives reason to the weaker fluorescence intensity of 1cFH2 . Further, our calculated UV‐vis absorbance and fluorescence spectra are in accordance with the experimental measurements. © 2018 Wiley Periodicals, Inc. 相似文献