Modulation of liquid structure and controlling molecular diffusion using supramolecular constructs

2021 ◽  
Vol 57 (81) ◽  
pp. 10604-10607
Author(s):  
Rohit Varshney ◽  
Chinmayee Agashe ◽  
Arshdeep Kaur Gill ◽  
Mujeeb Alam ◽  
Roymon Joseph ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Carboxylic Acid ◽  
Molecular Diffusion ◽  
Liquid Structure ◽  
Hydrogen Bonding Interactions ◽  
Non Equilibrium

The non-equilibrium liquid structure was achieved by interfacial jamming of pillar[5]arene carboxylic acid (P[5]AA) mediated by hydrogen bonding interactions.

scholarly journals 1,4a,7-Trimethyl-7-vinyl-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydrophenanthrene-1-carboxylic acid

2009 ◽  
Vol 65 (6) ◽  
pp. o1429-o1429
Author(s):  
Zhen-Dong Zhao ◽  
Yu-Xiang Chen ◽  
Yu-Min Wang ◽  
Liang-Wu Bi
Keyword(s):  
Hydrogen Bonding ◽  
Carboxylic Acid ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Molecular Conformation ◽  
Slash Pine ◽  
Carboxyl Groups ◽  
Isopimaric Acid ◽  
Hydrogen Bonding Interactions ◽  
Cyclohexene Ring

The title compound, also known as isopimaric acid, C20H30O2, was isolated from slash pine rosin. There are two unique molecules in the unit cell. The two cyclohexane rings have classical chair conformations. The cyclohexene ring represents a semi-chair. The molecular conformation is stabilized by weak intramolecular C—H...O hydrogen-bonding interactions. The molecules are dimerized through their carboxyl groups by O—H...O hydrogen bonds, formingR22(8) rings.

scholarly journals The crystal structure of 5-(trifluoromethyl)picolinic acid monohydrate reveals a water-bridged hydrogen-bonding network

2020 ◽  
Vol 76 (11) ◽  
pp. 1752-1756
Author(s):  
Naike Ye ◽  
Joseph M. Tanski
Keyword(s):  
Hydrogen Bonding ◽  
Carboxylic Acid ◽  
Picolinic Acid ◽  
Three Dimensional ◽  
Acid Group ◽  
Carbonyl Oxygen ◽  
Hydrogen Bonding Interactions ◽  
Pyridine Nitrogen ◽  
Acid Hydrate ◽  
Trifluoromethyl Groups

The title compound [systematic name: 5-(trifluoromethyl)pyridine-2-carboxylic acid monohydrate], C7H4F3NO2·H2O, is the acid hydrate of a pyridine with a carboxylic acid group and a trifluoromethyl substituent situated para to one another on the aromatic ring. The molecule forms a centrosymmetric water-bridged hydrogen-bonding dimer with graph-set notation R 4 4 (12). Hydrogen-bonding distances of 2.5219 (11) and 2.8213 (11) Å are observed between the donor carboxylic acid and the bridging water acceptor, and the donor water and carbonyl oxygen acceptor, respectively. The dimers are further linked into a two-dimensional sheet via two longer intermolecular hydrogen-bonding interactions between the second hydrogen atom on the bridging water molecule and both a pyridine nitrogen atom and carbonyl oxygen with distances of 3.1769 (11) and 2.8455 (11) Å, respectively. The trifluoromethyl groups extend out the faces of the sheet providing for F...F and C—H...F contacts between the sheets, completing the three-dimensional packing.

scholarly journals Crystal structures of 1-(4-chlorophenyl)-4-(4-methylphenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid and 4-(4-methoxyphenyl)-1-(4-methylphenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonitrile

2021 ◽  
Vol 77 (4) ◽  
pp. 351-355
Author(s):  
Omyma A. Abd Allah ◽  
Manpreet Kaur ◽  
Mehmet Akkurt ◽  
Shaaban K. Mohamed ◽  
Asmaa H. A. Tamam ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Carboxylic Acid ◽  
Three Dimensional ◽  
Boat Conformation ◽  
Hydrogen Bonding Interactions ◽  
Cyclohexene Ring ◽  
Dimensional Network ◽  
Independent Molecules ◽  
Twisted Boat ◽  
Ring Motif

In the title compounds C23H21ClN2O3 [I, namely 1-(4-chlorophenyl)-4-(4-methylphenyl)-3,8-dioxo-1,2,5,6,7,8-hexahydroquine-3-carboxylic acid] and C24H22N2O3 [II, namely 4-(4-methoxyphenyl)-1-(4-methylphenyl)-2,5-dioxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonitrile], each of the cyclohexene and dihydropyridine rings of the 1,2,5,6,7,8-hexahydroquinoline moieties adopts a twisted-boat conformation. The asymmetric units of both compounds I and II consist of two independent molecules (A and B). In II A, three carbon atoms of the cyclohexene ring are disordered over two sets of sites in a 0.670 (11):0.330 (11) occupancy ratio. In the crystal of I, molecules are linked through classical N—H...O hydrogen bonds, forming inversion dimers with an R 2 2(8) ring motif and with their molecular planes parallel to the crystallographic (020) plane. Non-classical C—H...O hydrogen-bonding interactions connect the dimers, resulting in a three-dimensional network. In the crystal of II, molecules are linked by C—H...N, C—H...O and C—H...π interactions, forming a three-dimensional network.

scholarly journals Syntheses and crystal structures of hydrated and anhydrous 1:2 cocrystals of oxyresveratrol and zwitterionic proline

2020 ◽  
Vol 76 (9) ◽  
pp. 1528-1534
Author(s):  
Passaporn Ouiyangkul ◽  
Saowanit Saithong ◽  
Vimon Tantishaiyakul
Keyword(s):  
Hydrogen Bonding ◽  
Carboxylic Acid ◽  
Three Dimensional ◽  
Supramolecular Assembly ◽  
Water Molecules ◽  
Relative Percentage ◽  
Hydrogen Bonding Interactions ◽  
Hirshfeld Surfaces ◽  
Different Temperatures ◽  
Insight Into

The hydrated and anhydrous 1:2 cocrystals of oxyresveratrol (4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,3-diol; OXY; C14H12O4) and proline [(S)-pyrrolidine-2-carboxylic acid; PRO; C5H9NO2], namely, 4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,3-diol bis[(S)-pyrrolidin-1-ium-2-carboxylate] monohydrate, C14H12O4·2C5H9NO2·H2O, and the anhydrous form, C14H12O4·2C5H9NO2, were obtained by crystallization at different temperatures. Both of them crystallize with orthorhombic (P212121) symmetry. The structures display N—H...O and O—H...O hydrogen-bonding interactions between PRO and PRO, OXY and OXY, and OXY and PRO. In the hydrated cocrystal, these types of contacts are also observed between the OXY, PRO and water molecules. A combination of these interactions leads to a three-dimensional supramolecular assembly in each case. Hirshfeld surfaces were used to gain further insight into the intermolecular interactions in the packing, including the relative percentage contributions of the significant intermolecular H...H and H...O/O...H contacts.

scholarly journals trans-Bis(2,2′-bipyridine-4,4′-dicarboxylic acid-κ2 N,N′)dichloridoruthenium(III) perchlorate

IUCrData ◽  
2018 ◽  
Vol 3 (11) ◽  
Author(s):  
Lívia Gonçalves Leida Soares ◽  
Diego Silva Padilha ◽  
Roberto Salgado Amado ◽  
Marciela Scarpellini
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Carboxylic Acid ◽  
Dicarboxylic Acid ◽  
Three Dimensional ◽  
The Other ◽  
Dimensional Structure ◽  
Hydrogen Bonding Interactions ◽  
Octahedral Environment ◽  
Small Distortion

In the crystal structure of the ruthenium(III) complex, trans-[RuIII(dcbpy)2Cl2]ClO4 (dcbpy = 2,2′-bipyridine-4,4′-dicarboxylic acid, C12H8N2O4), the RuIII atom lies on an inversion centre, showing a small distortion in its octahedral environment. The Ru—Cl bond lengths are shorter than those present in the analogous trans-ruthenium(II) compound containing the bipyridine ligand. The C—O distances in the two symmetry-independent carboxylic acid moieties of the ligand are similar in one group, but different in the other. This is probably due to the different intermolecular interactions they experience with neighbouring cationic complexes. The hydrogen-bonding interactions in which they are involved form a three-dimensional structure, similar to those found in coordination polymers.

DL-Piperidine-2-carboxylic acid

2000 ◽  
Vol 57 (1) ◽  
pp. o75-o76 ◽  
Author(s):  
Clynton P. D. Stapleton ◽  
Edward R. T. Tiekink
Keyword(s):  
Hydrogen Bonding ◽  
Carboxylic Acid ◽  
Chair Conformation ◽  
Dimensional Structure ◽  
Two Dimensional ◽  
Hydrogen Bonding Interactions ◽  
Carboxylate Groups

A chair conformation is found for zwitterionic DL-piperidinium-2-carboxylate, C6H11NO2. Hydrogen-bonding interactions involving the carboxylate groups and ammonium H atoms give rise to a two-dimensional structure comprised of interconnected 12-membered rings.

scholarly journals Crystal structure of (1,3-thiazole-2-carboxylato-κN)(1,3-thiazole-2-carboxylic acid-κN)silver(I)

2019 ◽  
Vol 75 (2) ◽  
pp. 185-188
Author(s):  
Natthaya Meundaeng ◽  
Apinpus Rujiwatra ◽  
Timothy J. Prior
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Carboxylic Acid ◽  
Hydrogen Atom ◽  
Three Dimensional ◽  
Supramolecular Architecture ◽  
Π Interactions ◽  
Hydrogen Bonding Interactions ◽  
Linear Configuration

The linear two-coordinate silver (I) complex [Ag(C4H2NO2S)(C4H3NO2S)] or [Ag(2-Htza)(2-tza)] is reported (2-Htza = 1,3-thiazole-2-carboxylic acid). The AgI ion is coordinated by two heterocyclic N atoms from two ligands in a linear configuration, forming a discrete coordination complex. There is an O—H...O hydrogen bond between 2-tza− and 2tzaH of adjacent complexes. The hydrogen atom is shared between the two oxygen atoms. This interaction produces a hydrogen-bonded tape parallel to the [110] direction, which is augmented through intermolecular C—H...O hydrogen-bonding interactions between the bound thiazole groups. There is a further rather long Ag...O interaction [2.8401 (13) Å, compared with a mean of 2.54 (11) Å for 23 structures in the CSD] that assembles these tapes into columns, between which there are C—H...π interactions, leading to the formation of a three-dimensional supramolecular architecture.

1 : 1 Molecular Complexes of 4-Amino-N-(4,6-dimethylpyrimidin-2-yl)benzene-sulfonamide (Sulfamethazine) with Indole-2-carboxylic Acid and 2,4-Dinitrobenzoic Acid

2000 ◽  
Vol 53 (5) ◽  
pp. 383 ◽  
Author(s):  
Daniel E. Lynch ◽  
Pardeep Sandhu ◽  
Simon Parsons
Keyword(s):  
Hydrogen Bonding ◽  
Carboxylic Acid ◽  
Crystal Structures ◽  
Molecular Complexes ◽  
Average Difference ◽  
Hydrogen Atoms ◽  
X Ray ◽  
A Value ◽  
Hydrogen Bonding Interactions ◽  
Graph Set

The 1 : 1 molecular adducts of 4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide (Sulfamethazine) with respectively indole-2-carboxylic acid (1) and 2,4-dinitrobenzoic acid (2) have been prepared and their X-ray crystal structures determined. The acid groups in both structures form associative R22 (8) graph set hydrogen-bonding interactions across the N(11)–H/N(17) site of Sulfamethazine. Acomparison of the two distances between relevant non-hydrogen atoms in this configuration reveals that this association is not symmetrical. An average difference of 0.144 Å is observed for seven listed complexes of Sulfamethazine, five having been previously reported. This average difference compares with a value of 0.265 Å for the same interaction seen in carboxylic acid adducts of 2-aminopyrimidine.

Quantum chemical and spectroscopic investigations of 4-Hydroxy-7-methyl-1,8-naphthyridine-3-carboxylic acid

2016 ◽  
Vol 15 (05) ◽  
pp. 1650042 ◽  
Author(s):  
Sheeraz Ahmad Bhat ◽  
Shabbir Ahmad
Keyword(s):  
Hydrogen Bonding ◽  
Carboxylic Acid ◽  
Electrostatic Potential ◽  
Quantum Chemical ◽  
Close Agreement ◽  
Molecular Electrostatic Potential ◽  
Mean Square ◽  
Hydrogen Bonding Interactions ◽  
Homo Lumo ◽  
Ft Raman

The FTIR (4000–400[Formula: see text]cm[Formula: see text]) and the FT-Raman spectra (4000–50[Formula: see text]cm[Formula: see text]) of 4-Hydroxy-7-methyl-1,8-naphthyridine-3-carboxylic acid are recorded and investigated. The spectra are interpreted using anharmonic frequency computations by VPT2, VSCF and PT2-VSCF methods within DFT/6-311G(d,p) framework. The root mean square (RMS) values indicate that VSCF computed frequencies are in close agreement with the observed frequencies. The combination and overtone bands are also identified in the FTIR spectrum. The intermolecular O-H[Formula: see text]O hydrogen bonding interactions are discussed in the dimer structure of the molecule. The magnitudes of the coupling between pair of modes are also computed. The electronic spectra in water and ethanol solvents are analyzed using TD-B3LYP/6-311[Formula: see text]G(d,p) level of theory. Molecular electrostatic potential (MEP) and HOMO-LUMO analysis are also performed.

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