Intermolecular hydrogen bonds interactions in water clusters of ammonium sulfamate: FTIR, X-ray diffraction, AIM, DFT, RDG, ELF, NBO analysis

2021 ◽  
Vol 342 ◽  
pp. 117475
Author(s):  
Aleksandr S. Kazachenko ◽  
Feride Akman ◽  
Hafedh Abdelmoulahi ◽  
Noureddine Issaoui ◽  
Yuriy N. Malyar ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Water Clusters ◽  
Nbo Analysis ◽  
X Ray Diffraction ◽  
Intermolecular Hydrogen Bonds ◽  
X Ray ◽  
Ammonium Sulfamate

scholarly journals ISOLATION AND STRUCTURAL ELUCIDATION OF A NEW DEPSIDE OF LICHEN Everniopsis trulla

2021 ◽  
Vol 87 (2) ◽  
pp. 97-106
Author(s):  
Olivio Nino Castro ◽  
Jesús López Rodilla ◽  
Sofia Pombal ◽  
Francisca Sanz González ◽  
Julio Santiago Contreras
Keyword(s):  
Mass Spectrometry ◽  
Melting Point ◽  
Hydrogen Bonds ◽  
Single Crystal ◽  
Spectroscopic Data ◽  
Intermolecular Forces ◽  
X Ray Diffraction ◽  
Intermolecular Hydrogen Bonds ◽  
X Ray ◽  
Uv Visible

In this research, a new depside of the lichen Everniopsis trulla has been isolated. The extraction was carried out to 400 g of dry sample and ground with ethanol for 3 repetitions, then, it was fractionated by applying column chromatography with the CHCl3-MeOH system and purified by recrystallization with MeOH-Acetone (1: 1); Finally, white crystals in the form of needles (solid C) with a melting point of 198 ° C were obtained, whose structure was elucidated based on spectroscopic data (UV-Visible, IR, NMR-H1, NMR-C13, mass spectrometry and single crystal X-ray diffraction). According to the Science Finder databases, it is a new depside, called trullarin, and it is observed that molecular packing is influenced by both intramolecular and intermolecular forces. Intermolecular hydrogen bonds of O - H -O type binds neighboring molecules forming dimers.

scholarly journals Synthese und Umsetzungen von 4-Acyl/Carbamoyl-N-aryl-3-chloropyrrol-2,5-dionen: Kristallstruktur eines auf Wasserstoffbrückenbindungen basierenden supramolekularen Bandes [1] / Synthesis and Reactions of 4-Acyl/Carbamoyl-N-aryl-3-chloro-pyrrol-2,5-diones: Crystal Structure of a Supramolecular Ribbon Based on Hydrogen Bonds [ 1]

1996 ◽  
Vol 51 (8) ◽  
pp. 1084-1098 ◽  
Author(s):  
Rolf W. Saalfrank ◽  
Bernd Hörner ◽  
Stephan Reck ◽  
Jochen Nachtrab ◽  
Eva-Maria Peters ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Diffraction Analysis ◽  
Thionyl Chloride ◽  
Oxalyl Chloride ◽  
X Ray Diffraction ◽  
Intermolecular Hydrogen Bonds ◽  
X Ray

Reaction of malondiamides 1 with oxalyl chloride (2) leads to the formation of 2,3-dioxo-2,3- dihydrofuran hydrochlorides 3 and 2,3-dioxo-2,3-dihydro-furanes 4, respectively. The structure of 3a was established by X-ray diffraction. The β-oxo-dibenzylamides 5 react with 2 regiospecifically to give the 2,3-dioxo-2,3-dihydrofuranes 6. Addition of water in 1,4-position to 6a yields hydroxy-enol 7, which forms bimolecular aggregates via intermolecular hydrogen bonds as shown by X-ray analysis. Intramolecular C,N-bisacylation of β-oxoamides 8 and malondiamides 11 with 2 leads to the pyrrol-2,5-diones 9 and 12. Reaction of the enols 9 and 12 with thionyl chloride leads to 3-chloro-pyrrol-2,5-diones 13. 3-Amino-pyrrol-2,5-diones 15 are obtained from 13 and amines 14, while 1, ω-diamines 16 yield the bispyrrol systems 17. X-ray diffraction analysis of 17g reveals a supramolecular ribbon based on intermolecular hydrogen bonds between two different conformeres of 17g and in addition establishes unequivocally the imid-structures of 9 and 12. Intermolecular cyclisation of 13 with amino-tetrazol 18 gives the azido-pyrrolo-pyrimidine-diones 20, which reacts with triphenylphosphane to give phosphinimines 22. The structure of 22a was established by X-ray diffraction.

scholarly journals Molecular and Crystal Structure of a Chitosan−Zinc Chloride Complex

Nanomaterials ◽  
2021 ◽  
Vol 11 (6) ◽  
pp. 1407
Author(s):  
Toshifumi Yui ◽  
Takuya Uto ◽  
Kozo Ogawa
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Theoretical Calculations ◽  
Chloride Complex ◽  
Fiber Axis ◽  
X Ray Diffraction ◽  
Intermolecular Hydrogen Bonds ◽  
Chain Packing ◽  
X Ray ◽  
Packing Structure

We determined the molecular and packing structure of a chitosan–ZnCl2 complex by X-ray diffraction and linked-atom least-squares. Eight D-glucosamine residues—composed of four chitosan chains with two-fold helical symmetry, and four ZnCl2 molecules—were packed in a rectangular unit cell with dimensions a = 1.1677 nm, b = 1.7991 nm, and c = 1.0307 nm (where c is the fiber axis). We performed exhaustive structure searches by examining all of the possible chain packing modes. We also comprehensively searched the positions and spatial orientations of the ZnCl2 molecules. Chitosan chains of antiparallel polarity formed zigzag-shaped chain sheets, where N2···O6, N2···N2, and O6···O6 intermolecular hydrogen bonds connected the neighboring chains. We further refined the packing positions of the ZnCl2 molecules by theoretical calculations of the crystal models, which suggested a possible coordination scheme of Zn(II) with an O6 atom.

scholarly journals (3-Ammonio-2,2-dimethyl-propyl)carbamate Dihydrate

Molbank ◽  
10.3390/m1015 ◽  
2018 ◽  
Vol 2018 (3) ◽  
pp. M1015
Author(s):  
Jaqueline Heimgert ◽  
Dennis Neumann ◽  
Guido Reiss
Keyword(s):  
Hydrogen Bond ◽  
Raman Spectroscopy ◽  
Acetic Acid ◽  
Hydrogen Bonds ◽  
Chain Structure ◽  
X Ray Diffraction ◽  
Intermolecular Hydrogen Bonds ◽  
X Ray ◽  
Title Molecule ◽  
Intramolecular Hydrogen

(3-Ammonio-2,2-dimethylpropyl)carbamate dihydrate was synthesised. The title compound was characterised by single crystal X-ray diffraction and IR-/Raman-spectroscopy. It has been demonstrated that a mixture of dilute acetic acid and 2,2-dimethyl-1,3-diaminopropane is able to capture CO2 spontaneously from the atmosphere. An intramolecular hydrogen bond stabilises the conformation of the ylide-type title molecule. Intermolecular hydrogen bonds between all moieties connect them to a strand-type chain structure.

Study on Novel Structure of Nitric Acid Phenanthroline Vanadium Monohydrate: [ V(C12H8N2) ·O2·(H2O)]·NO3·H2O

2012 ◽  
Vol 554-556 ◽  
pp. 852-855
Author(s):  
Hai Xing Liu ◽  
Jing Zhong Xiao ◽  
Lan Xu ◽  
Vitor Hugo Nunes Rodrigues ◽  
Manuela Ramos Marques da Silva ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Nitric Acid ◽  
Hydrogen Bonds ◽  
Single Crystal ◽  
Vanadium Complex ◽  
X Ray Diffraction ◽  
Intermolecular Hydrogen Bonds ◽  
X Ray ◽  
Simple Reaction ◽  
Novel Structure

A new vanadium complex [ V(C12H8N2) ·O2·(H2O)]·NO3·H2O h as been synthesized from a simple reaction and the crystal structure has been determined by means of single-crystal X-ray diffraction. Monoclinic, P2(1)/c. a = 9.5137(2) Å b = 19.3181(4) Å c = 7.51800(10) Å α=γ=90 β= 93.6830. V= 1378.85(4) Å3. Z=2. Rgt(F) = 0.0255, wRref(F2) = 0.0809. T= 273(2) K. The compound consisted of a [ V(C12H8N2) ·O2·(H2O)]+ cation, one NO3-anion and one water molecular. Molecule structure is stabilized by OHN , OHO intramolecular and intermolecular hydrogen bonds.

Hydrogen Bonding in Acid Li-, Ni-, Tetrabutylammonium, and Ammonium Salts of Benzene-1,2,4,5-tetracarboxylic Acid (Pyromellitic Acid)

1992 ◽  
Vol 47 (8) ◽  
pp. 1141-1153 ◽  
Author(s):  
Sven M. Jessen ◽  
Horst Küppers ◽  
Dean C. Luehrs
Keyword(s):  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Ammonium Salts ◽  
Tetracarboxylic Acid ◽  
X Ray Diffraction ◽  
Intermolecular Hydrogen Bonds ◽  
Pyromellitic Acid ◽  
X Ray ◽  
Carboxylic Groups ◽  
Intramolecular Hydrogen

Four acid salts of pyromellitic acid (benzene-1,2,4,5-tetracarboxylic acid) have been synthesized and studied by X-ray diffraction and IR spectroscopy. (1) Dilithium dihydrogen pyromellitate pentahydrate, Li2[C6H2(COO)4H2]· 5H2O; monoclinic, P21/m, a = 6.214(2), b = 19.647(7), c = 6.592(2)Å, β = 115.90(2)°, Ζ = 2, R = 0.068, Rw = 0.067. (2) Hexaaquanickel dihydrogen pyromellitate, [Ni(H2O)6][C6H2(COO)4H2]; monoclinic, P2/m, a = 6.528(1), b = 9.927(2), c = 6.472(1)Å, β = 115.57(1)°, Z = 1, R = 0.044, Rw = 0.039. (3) Tetrabutylammonium trihydrogen pyromellitate, [(C4H9)4N][C6H2(COO)4H3]; monoclinic, P21/c, a = 9.719(4), b = 18.823(8), c = 15.795(5)Å, β = 107.42(3)°, Z = 4, R = 0.059, Rw = 0.039. (4) Diammonium dihydrogen pyromellitate, [NH4]2[C6H2(COO)4H2]; monoclinic, P21/c, a = 4.7665(6), b = 11.681(3), c = 10.149(2)Å, ß = 102.19(2)°, Z = 2, R = 0.045, Rw = 0.039. Compounds 1, 2, and 3 show very short intramolecular hydrogen bonds between adjacent carboxylic groups (O ••• O distances 2.384(6), 2.386(5), 2.387(3)Å, respectively). Compound 4 forms intermolecular hydrogen bonds (O ··· O distance 2.642(2) A). The different hydrogen bonding modes are also evident in the IR spectra.

scholarly journals Synthesis and crystal structure of peptide dimethyl biphenyl hybrid C52H60N6O10·0.25H2O

2020 ◽  
Vol 76 (10) ◽  
pp. 1675-1678
Author(s):  
Xuan Tu Nguyen ◽  
Thuy Quynh Le ◽  
Tra My Bui Thi ◽  
Dinh Hung Mac ◽  
Thai Thanh Thu Bui
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Water Molecule ◽  
Asymmetric Unit ◽  
X Ray Diffraction ◽  
Intermolecular Hydrogen Bonds ◽  
Synthesis And Crystal Structure ◽  
X Ray ◽  
Peptide Molecule ◽  
Methoxycarbonyl Group

The synthesis and crystal structure of peptide 6,6′-dimethyl biphenyl hybrid are described. The title compound was synthesized by reaction between 6,6′-dimethyl-[1,1′-biphenyl]-2,2′-dicarbonyl dichloride in CH2Cl2, amine HN–proline–phenylalanine–alanine–COOMe and Et3N at 273 K under N2 atmosphere and characterized by single-crystal X-ray diffraction. The asymmetric unit contains one peptide molecule and a quarter of a water molecule. A disorder of a methyl and methoxycarbonyl group of one alanine residue is observed with occupancy ratio 0.502 (6):0.498 (6). The structure is consolidated by intra- and intermolecular hydrogen bonds.

Comparing the strength of covalent bonds, intermolecular hydrogen bonds and other intermolecular interactions for organic molecules: X-ray diffraction data and quantum chemical calculations

2016 ◽  
Vol 40 (8) ◽  
pp. 6848-6853 ◽  
Author(s):  
Angelo Gavezzotti
Keyword(s):  
Hydrogen Bonds ◽  
Diffraction Data ◽  
Chemical Bonding ◽  
Quantum Chemical ◽  
Organic Molecules ◽  
X Ray Diffraction ◽  
Intermolecular Hydrogen Bonds ◽  
Covalent Bonds ◽  
X Ray ◽  
Different Types

The chemical bonding landscape for organic molecules clearly demonstrates the different ranges of stability and predictability for the different types of interactions.

Self-Assembly of a Three-Dimensional Supramolecular Structure Based on Carboxyl-Bridged Tetrameric Water Clusters

2008 ◽  
Vol 2008 (10) ◽  
pp. 584-586 ◽  
Author(s):  
Fayan Meng ◽  
Yuanhong Jiao ◽  
Xuemei Chen ◽  
Lei Teng
Keyword(s):  
Thermogravimetric Analysis ◽  
Hydrogen Bonds ◽  
Water Loss ◽  
Self Assembly ◽  
Water Cluster ◽  
Room Temperature ◽  
Water Clusters ◽  
Three Dimensional ◽  
X Ray Diffraction ◽  
X Ray

A self-assembled, tetrameric water cluster stabilised by carboxyl-bridging has been characterised by X-ray diffraction studies and thermogravimetric analysis. Every water cluster is connected strongly via hydrogen bonds to four carboxyl oxygens of a terephthalate anion. The water rings are stable at room temperature, but when thermally decomposed, the water loss is irreversible.

Crystal Structure of Ytterbium Chloride Phenanthroline: [YbCl4]·[C12H8N2]·(H2O)

2013 ◽  
Vol 683 ◽  
pp. 357-360
Author(s):  
Hai Xing Liu ◽  
Jing Zhong Xiao ◽  
Ping Yang ◽  
Zhang Xue Yu ◽  
Qing Hua Zhang ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Hydrogen Bonds ◽  
X Ray Diffraction ◽  
Intermolecular Hydrogen Bonds ◽  
X Ray ◽  
Single Solution ◽  
Ytterbium Chloride ◽  
Solution Reaction ◽  
Cl Atoms

A novel ytterbium chloride phenanthroline [YbCl4]·[C12H8N2]·(H2O) has been synthesized from a single solution reaction and the crystal structure has been determined by means of single-crystal X-ray diffraction. The Yb atom is coordinated by six Cl atoms. The plane quadrilateral is formed by two Cl2 and two Yb atoms. Molecules form O—H…Cl , O—H…O , O—H…N intramolecular and intermolecular hydrogen bonds and stabilized the molecular structure.

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