scholarly journals Use of Pyrazole Hydrogen Bonding in Tripodal Complexes to Form Self Assembled Homochiral Dimers

Materials ◽  
2020 ◽  
Vol 13 (7) ◽  
pp. 1595
Author(s):  
Greg Brewer ◽  
Raymond J. Butcher ◽  
Peter Zavalij
Keyword(s):  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
New Materials ◽  
Tripodal Ligand ◽  
Space Group ◽  
Aerial Oxidation ◽  
Self Assembled

The 3:1 condensation of 5-methyl-1H-pyrazole-3-carboxaldehyde (MepyrzH) with tris(2-aminoethyl)amine (tren) gives the tripodal ligand tren(MePyrzH)3. Aerial oxidation of a solution of cobalt(II) with this ligand in the presence of base results in the isolation of the insoluble Co(tren)(MePyrz)3. This complex reacts with acids, HCl/NaClO4, NH4ClO4, NH4BF4, and NH4I to give the crystalline compounds Co(tren)(MePyrzH)3(ClO4)3, {[Co(tren)(MePyrzH0.5)3](ClO4)1.5}2 {[Co(tren)(MePyrzH0.5)3](BF4)1.5}2 and [Co(tren)(MePyrzH)3][Co(tren)(MePyrzH)3]I2. The latter three complexes are dimeric, held together by three Npyrazole –H…Npyrazolate hydrogen bonds. The structures and symmetries of these homochiral dimers or pseudodimers are discussed in terms of their space group. Possible applications of these complexes by incorporation into new materials are mentioned.

scholarly journals Crystal structures of butyl 2-amino-5-hydroxy-4-(4-nitrophenyl)benzofuran-3-carboxylate and 2-methoxyethyl 2-amino-5-hydroxy-4-(4-nitrophenyl)benzofuran-3-carboxylate

2019 ◽  
Vol 75 (6) ◽  
pp. 880-887 ◽  
Author(s):  
Rosita Diana ◽  
Angela Tuzi ◽  
Barbara Panunzi ◽  
Antonio Carella ◽  
Ugo Caruso
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Molecular Structures ◽  
Antitumoral Activity ◽  
Space Group ◽  
One Dimensional ◽  
Axis Direction ◽  
Hydrogen Bonding Pattern ◽  
Butyl Group

The title benzofuran derivatives 2-amino-5-hydroxy-4-(4-nitrophenyl)benzofuran-3-carboxylate (BF1), C19H18N2O6, and 2-methoxyethyl 2-amino-5-hydroxy-4-(4-nitrophenyl)benzofuran-3-carboxylate (BF2), C18H16N2O7, recently attracted attention because of their promising antitumoral activity. BF1 crystallizes in the space group P\overline{1}. BF2 in the space group P21/c. The nitrophenyl group is inclined to benzofuran moiety with a dihedral angle between their mean planes of 69.2 (2)° in BF1 and 60.20 (6)° in BF2. A common feature in the molecular structures of BF1 and BF2 is the intramolecular N—H...Ocarbonyl hydrogen bond. In the crystal of BF1, the molecules are linked head-to-tail into a one-dimensional hydrogen-bonding pattern along the a-axis direction. In BF2, pairs of head-to-tail hydrogen-bonded chains of molecules along the b-axis direction are linked by O—H...Omethoxy hydrogen bonds. In BF1, the butyl group is disordered over two orientations with occupancies of 0.557 (13) and 0.443 (13).

Strategies for Crystal Engineering of Polar Solids

1993 ◽  
Vol 328 ◽  
Author(s):  
Mike Zaworotko ◽  
S. Subramanian ◽  
L. R. Macgillivray
Keyword(s):  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Crystal Engineering ◽  
Organic Cation ◽  
Polar Materials ◽  
Structural Analogues ◽  
Cubane Cluster ◽  
Self Assembled ◽  
Hydrogen Bonded

ABSTRACTCrystal engineering has been invoked to design structural analogues of two prototypal SHG active solids, p-nitroaniline (pNA) and potassium dihydrogenphosphate (KDP). pNA exists as linear polar strands because of head-to-tail hydrogen bonding between adjacent molecules whereas KDP is a self-assembled hydrogen bonded diamondoid network that becomes polar when the hydrogen bonds align. We detail preparation and crystallographic characterization of two classes of multicomponent solid, organic cation hydrogen sulfates and cocrystals of the cubane cluster [M (CO)3(μ3-OH)]4, which structurally mimic pNA and KDP, respectively. Several of the Multi-component solids are polar and they represent a generic approach to designing new polar materials since one component can be changed without altering the basic architecture within the crystal.

scholarly journals Crystal structure and halogen–hydrogen bonding of a Delépine reaction intermediate

2021 ◽  
Vol 77 (1) ◽  
pp. 1-4
Author(s):  
David Z. T. Mulrooney ◽  
Helge Müller-Bunz ◽  
Tony D. Keene
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Van Der Waals ◽  
Hirshfeld Surface ◽  
Van Der Waals Interactions ◽  
Hirshfeld Surface Analysis ◽  
Space Group ◽  
Molecular Salt

The reaction of 1,5-dibromopentane with urotropine results in crystals of the title molecular salt, 5-bromourotropinium bromide [systematic name: 1-(5-bromopentyl)-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane bromide], C11H22BrN4 +·Br− (1), crystallizing in space group P21/n. The packing in compound 1 is directed mainly by H...H van der Waals interactions and C—H...Br hydrogen bonds, as revealed by Hirshfeld surface analysis. Comparison with literature examples of alkylurotropinium halides shows that the interactions in 1 are consistent with those in other bromides and simple chloride and iodide species.

scholarly journals 6-Methyluracil: a redetermination of polymorph (II)

IUCrData ◽  
2019 ◽  
Vol 4 (6) ◽  
Author(s):  
Gustavo Portalone
Keyword(s):  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Canonical Form ◽  
Crystal Packing ◽  
Geometric Parameters ◽  
Monoclinic Space Group ◽  
Canonical Forms ◽  
Acta Cryst ◽  
Space Group ◽  
Hydrogen Bonding Interactions

6-Methyluracil, C5H6N2O2, exists in two crystalline phases: form (I), monoclinic, space group P21/c [Reck et al. (1988). Acta Cryst. A44, 417–421] and form (II), monoclinic, space group C2/c [Leonidov et al. (1993). Russ. J. Phys. Chem. 67, 2220–2223]. The structure of polymorph (II) has been redetermined providing a significant increase in the precision of the derived geometric parameters. In the crystal, molecules form ribbons approximately running parallel to the c-axis direction through N—H...O hydrogen bonds. The radical differences observed between the crystal packing of the two polymorphs may be responsible in form (II) for an increase in the contribution of the polar canonical forms C—(O−)=N—H+ relative to the neutral canonical form C(=O)—N—H induced by hydrogen-bonding interactions.

Halogen bonding versus hydrogen bonding induced 2D self-assembled nanostructures at the liquid–solid interface revealed by STM

2017 ◽  
Vol 19 (4) ◽  
pp. 3143-3150 ◽  
Author(s):  
Yican Wu ◽  
Jinxing Li ◽  
Yinlun Yuan ◽  
Meiqiu Dong ◽  
Bao Zha ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Octanoic Acid ◽  
Halogen Bonding ◽  
Halogen Bonds ◽  
Solid Interface ◽  
Self Assembled

5-BHBA mainly forms CO⋯Br⋯H–C halogen bonds in 1-octanoic acid and forms –COOH⋯HOOC– hydrogen bonds in n-hexadecane.

Novel hydrogen bonding in crystalline tetra-n-butylammonium salts of catechol halides

1985 ◽  
Vol 63 (8) ◽  
pp. 2119-2122 ◽  
Author(s):  
Masood A. Khan ◽  
Archibald W. McCulloch ◽  
A. Gavin McInnes
Keyword(s):  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Crystal Structures ◽  
Orthorhombic Space Group ◽  
Space Group ◽  
X Ray ◽  
Halide Anions ◽  
Cell Dimensions

The crystal structures of [N(n-C4H9)4] [catechol … Cl] (1) and [N(n-C4H9)4] [catechol … Br] (2) have been determined by X-ray analysis which showed that the two structures are isomorphous, with the orthorhombic space group Pbca, Z = 8. The cell dimensions and final R-values are: (1) a = 15.323(2), b = 16.166(2), c = 19.713(2) Å, R = 0.048 for 1361 observed reflections; (2) a = 15.432(1), b = 16.244(2), c = 19.824(1) Å, R = 0.041 for 1958 observed reflections. The crystal structures consist of discrete tetra-n-butylammonium cations and catechol halide anions. Catechol forms two strong hydrogen bonds to a single halide ion giving a pattern of hydrogen bonding unique for such systems.

scholarly journals Three salts from the reactions of cysteamine and cystamine withL-(+)-tartaric acid

2013 ◽  
Vol 69 (6) ◽  
pp. 658-664 ◽  
Author(s):  
Amina Benylles ◽  
Donald Cairns ◽  
Philip J. Cox ◽  
Graeme Kay
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Tartaric Acid ◽  
Three Dimensional ◽  
Water Molecules ◽  
Amino Groups ◽  
Orthorhombic Space Group ◽  
Space Group ◽  
Hydrogen Bonding Networks

Reaction between cysteamine (systematic name: 2-aminoethanethiol, C2H7NS) and L-(+)-tartaric acid [systematic name: (2R,3R)-2,3-dihydroxybutanedioic acid, C4H6O6] results in a mixture of cysteamine tartrate(1−) monohydrate, C2H8NS+·C4H5O6−·H2O, (I), and cystamine bis[tartrate(1−)] dihydrate, C4H14N2S22+·2C4H5O6−·2H2O, (III). Cystamine [systematic name: 2,2′-dithiobis(ethylamine), C4H12N2S2], reacts with L-(+)-tartaric acid to produce a mixture of cystamine tartrate(2−), C4H14N2S22+·C4H4O62−, (II), and (III). In each crystal structure, the anions are linked by O—H...O hydrogen bonds that run parallel to theaaxis. In addition, hydrogen bonding involving protonated amino groups in all three salts, and water molecules in (I) and (III), leads to extensive three-dimensional hydrogen-bonding networks. All three salts crystallize in the orthorhombic space groupP212121.

scholarly journals Crystal structures of 2-[3,5-bis(bromomethyl)-2,4,6-triethylbenzyl]isoindoline-1,3-dione and 2-{5-(bromomethyl)-3-[(1,3-dioxoisoindolin-2-yl)methyl]-2,4,6-triethylbenzyl}isoindoline-1,3-dione

2021 ◽  
Vol 77 (9) ◽  
Author(s):  
Manuel Stapf ◽  
Betty Leibiger ◽  
Anke Schwarzer ◽  
Monika Mazik
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Crystal Structures ◽  
Molecular Conformation ◽  
Halogen Bond ◽  
Asymmetric Unit ◽  
Space Group ◽  
Π Interactions ◽  
Hydrogen Bonding Interactions

The title compounds, C23H25Br2NO2 (1) and C31H29BrN2O4 (2), crystallize in the space group P21/n with two (1-A and 1-B) and one molecules, respectively, in the asymmetric unit of the cell. The molecular conformation of these compounds is stabilized by intramolecular C—H...O hydrogen bonds and C—H...N or C—H...π interactions. The crystal structure of 1 features a relatively strong Br...O=C halogen bond, which is not observed in the case of 2. Both crystal structures are characterized by the presence of C—H...Br hydrogen bonds and numerous intermolecular C—H...O hydrogen-bonding interactions.

Analysis of structures with saturated hydrogen bonding

2007 ◽  
Vol 63 (1) ◽  
pp. 132-141 ◽  
Author(s):  
James H. Loehlin ◽  
Elizabeth L. N. Okasako
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Self Assembled Monolayers ◽  
Donor And Acceptor ◽  
Assembled Monolayers ◽  
Graph Set ◽  
Hydrogen Bond Patterns ◽  
Self Assembled ◽  
Acceptor Numbers

All simple structures with saturated hydrogen bonding (SHB) are classified into eight categories on the basis of the donor and acceptor numbers on the atoms at each end of the hydrogen bonds. Examples from the literature are included where known, along with seven structures investigated as part of this study (five have SHB). Graph-set descriptions of the hydrogen-bond patterns are given for each of these structures and for some selected literature examples. The structures presented are: piperazine (I), morpholinium chloride (II) and iodide (III) [(II) and (III) are not SHB], three 1:1 cocrystals of diols with 1,4-phenylenediamine (PDA) – PDA·1,8-octane diol (IV), PDA·1,10-decane diol (V), and PDA·1,12-dodecane diol (VI) and 6-amino-1-hexanol (VII). This study discusses some structures that show limitations of the graph-set model, along with possible suggestions to cover these limitations. The cocrystalline PDA·aliphatic diol structures may provide details applicable to the structure of self-assembled monolayers of aliphatic thiol molecules on Au(111) surfaces.

An ordering phase transition, short hydrogen bonds and highZ′ in the structure of Ni(Hpydc)2·3H2O

2017 ◽  
Vol 73 (3) ◽  
pp. 413-418
Author(s):  
Zohreh Derikvand ◽  
Xian B. Powers ◽  
Marilyn M. Olmstead
Keyword(s):  
Phase Transition ◽  
Phase Transformation ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Dicarboxylic Acid ◽  
Room Temperature ◽  
Dipicolinic Acid ◽  
Space Group ◽  
Hydrogen Bonding Interactions ◽  
Short Hydrogen Bonds

The structure of Ni(Hpydc)2·3H2O (H2pydc = pyridine-2,6-dicarboxylic acid, also known as dipicolinic acid) has been reinvestigated at variable temperatures. At room temperature, it matches the known structure in the space groupP21/c, but at 180 K it undergoes a phase transformation to a twinned structure inCc. By 120 K, the structure is ordered and twinned withZ′ = 4, and shows interesting short hydrogen-bonding interactions that include the formation of hydroxonium species.

Sign in / Sign up

Export Citation Format

Share Document