scholarly journals Spectroscopic and Structural Study of a New Conducting Pyrazolium Salt

Molecules ◽  
2021 ◽  
Vol 26 (15) ◽  
pp. 4657
Author(s):  
Sylwia Zięba ◽  
Agata Piotrowska ◽  
Adam Mizera ◽  
Paweł Ławniczak ◽  
Karolina H. Markiewicz ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Quantum Theory ◽  
Impedance Spectroscopy ◽  
Spectroscopic Properties ◽  
Hirshfeld Surface ◽  
Structural Defects ◽  
Water Molecules ◽  
Hydrogen Bond Interaction ◽  
Surface Method ◽  
Influence Of Water

The increase in conductivity with temperature in 1H-pyrazol-2-ium 2,6-dicarboxybenzoate monohydrate was analyzed, and the influence of the mobility of the water was discussed in this study. The electric properties of the salt were studied using the impedance spectroscopy method. WB97XD/6-311++G(d,p) calculations were performed, and the quantum theory of atoms in molecules (QTAiM) approach and the Hirshfeld surface method were applied to analyze the hydrogen bond interaction. It was found that temperature influences the spectroscopic properties of pyrazolium salt, particularly the carbonyl and hydroxyl frequencies. The influence of water molecules, connected by three-center hydrogen bonds with co-planar tetrameters, on the formation of structural defects is also discussed in this report.

scholarly journals Does the Intramolecular Hydrogen Bond Affect the Spectroscopic Properties of Bicyclic Diazole Heterocycles?

2018 ◽  
Vol 2018 ◽  
pp. 1-15 ◽  
Author(s):  
Paweł Misiak ◽  
Alina T. Dubis ◽  
Andrzej Łapiński
Keyword(s):  
Hydrogen Bond ◽  
Quantum Theory ◽  
Intramolecular Hydrogen Bond ◽  
Natural Bond Orbital ◽  
Spectroscopic Properties ◽  
Proton Donor ◽  
Proton Acceptor ◽  
Nbo Method ◽  
Acceptor Group ◽  
Intramolecular Hydrogen

The formation of an intramolecular hydrogen bond in pyrrolo[1,2-a]pyrazin-1(2H)-one bicyclic diazoles was analyzed, and the influence of N-substitution on HB formation is discussed in this study. B3LYP/aug-cc-pVDZ calculations were performed for the diazole, and the quantum theory of atoms in molecules (QTAIM) approach as well as the natural bond orbital (NBO) method was applied to analyze the strength of this interaction. It was found that the intramolecular hydrogen bond that closes an extra ring between the C=O proton acceptor group and the CH proton donor, that is, C=O⋯H–C, influences the spectroscopic properties of pyrrolopyrazine bicyclic diazoles, particularly the carbonyl frequencies. The influence of N-substitution on the aromaticity of heterocyclic rings is also discussed in this report.

The Hydrogen Bond

2015 ◽  
Vol 1 (2) ◽  
Author(s):  
Marc Henry
Keyword(s):  
Hydrogen Bond ◽  
Electromagnetic Field ◽  
Quantum Theory ◽  
Quantum Physics ◽  
Energy Levels ◽  
Strong Association ◽  
Emergent Property ◽  
Water Molecules ◽  
Linear Coupling ◽  
Non Linear

The claim that chemistry has been explained in terms of quantum theory is received wisdom. Yet quantum physics is unable to explain the strong association of water molecules in liquid or ice. Marc Henry suggests the hydrogen bond is an emergent property of matter resulting from a non-linear coupling between quantified energy levels of water molecules and a quantified internal electromagnetic field.

scholarly journals Synthesis, Crystal Structure, Spectroscopic Properties, and Hirshfeld Surface Analysis of Diaqua [3,14-dimethyl-2,6,13,17 tetraazatricyclo(16.4.0.07,12)docosane]copper(II) Dibromide

Crystals ◽  
2019 ◽  
Vol 9 (7) ◽  
pp. 336 ◽  
Author(s):  
Jeon ◽  
Moncol ◽  
Mazúr ◽  
Valko ◽  
Choi
Keyword(s):  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Macrocyclic Ligand ◽  
Complex Salt ◽  
Spectroscopic Properties ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Axial Position ◽  
Tetragonal Symmetry ◽  
Water Molecules

A newly prepared Cu(II) complex salt, Cu(L1)(H2O)2Br2, where L1 is 3,14-dimethyl-2,6,13,17-tetraazatricyclo(16.4.0.07,12) docosane, is characterized by elemental and crystallographic analyses. The Cu(II) center is coordinated by four nitrogen atoms of macrocyclic ligand and the axial position by two water molecules. The macrocyclic ligand adopts an optimally stable trans-III conformation with normal Cu–N bond lengths of 2.018 (3) and 2.049 (3) Å and long axial Cu1–O1W length of 2.632 (3) Å due to the Jahn–Teller effect. The complex is stabilized by hydrogen bonds formed between the O atoms of water molecules and bromide anions. The bromide anion is connected to the neighboring complex cations and water molecules through N–H···Br and O–H···Br hydrogen bonds, respectively. The g-factors obtained from the electron spin resonance spectrum show the typical trend of g∥ > g⊥ > 2.0023, which is in a good accordance to the dx2-y2 ground state. It reveals a coordination sphere of tetragonal symmetry for the Cu(II) ion. The infrared and electronic absorption spectral properties of the complex are also discussed. Hirshfeld surface analysis represents that the H···H, H···Br/Br···H and H···O/O···H contacts are the major molecular interactions in the prepared complex.

Cocrystals of pyrazine and benzene polycarboxylic acids

2018 ◽  
Vol 74 (11) ◽  
pp. 1420-1426
Author(s):  
Grzegorz Dutkiewicz ◽  
Edward Dutkiewicz ◽  
Maciej Kubicki
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Tricarboxylic Acid ◽  
Hirshfeld Surface ◽  
Water Molecules ◽  
Tetracarboxylic Acid ◽  
Aromatic Rings ◽  
Carboxylic Acid Groups ◽  
Polycarboxylic Acids ◽  
Acid And Base

The crystal structures of four cocrystals of pyrazine with benzene polycarboxylic acids were determined, namely pyrazine–phthalic (benzene-1,2-dicarboxylic) acid (1/1), C4H4N2·C8H6O4 (1), pyrazine–hemimellitic (benzene-1,2,3-tricarboxylic) acid (1/1), C4H4N2·C9H6O6 (2), pyrazine–hemimellitic acid–water (1/2/2), C4H4N2·2C9H6O6·2H2O (2a), and pyrazine–pyromellitic (benzene-1,2,4,5-tetracarboxylic) acid (3/1), 3C4H4N2·C10H6O8 (3). In all cases, infinite chains of alternating acid and base molecules, bonded by O—H...N hydrogen bonds, are formed. However, the details of the supramolecular structures are different. The additional carboxylic acid groups in the tri- and tetracarboxylic acids participate in hydrogen bonding with neighbouring acid molecules (in 2), water molecules, which makes the structure more complicated (in 2a), or with additional pyrazine molecules (in 3). π–π interactions between aromatic rings help organize the crystal architectures in all cases except for hydrate 2a. In that case, the hydrogen-bond-enriched structure enforces a disposition of the rings in which no stacking is observed. The Hirshfeld surface analysis allows better visualization of the differences between the structures by fingerprint plots in particular.

scholarly journals Crystal structures and hydrogen bond analysis of five amino acid conjugates of terephthalic and benzene-1,2,3-tricarboxylic acids

CrystEngComm ◽  
2014 ◽  
Vol 16 (35) ◽  
pp. 8243-8251 ◽  
Author(s):  
Anirban Karmakar ◽  
Clive L. Oliver ◽  
Ana E. Platero-Prats ◽  
Elina Laurila ◽  
Lars Öhrström
Keyword(s):  
Hydrogen Bond ◽  
Amino Acid ◽  
Crystal Structures ◽  
Hirshfeld Surface ◽  
Water Molecules ◽  
Narrow Channels ◽  
Amino Acid Conjugates ◽  
Graph Set ◽  
Hydrogen Bond Analysis ◽  
Hydrogen Bonded

This amino acid derived (red&blue) π-stacked (green) hydrogen bonded (striped) dimer forms a pcu-net with water molecules in the narrow channels. Four related molecules are also presented and all were subjected to graph set and Hirshfeld surface analyses.

The influence of water on the spectroscopic properties of a liposoluble magnesium porphyrin

1988 ◽  
Vol 66 (2) ◽  
pp. 273-278 ◽  
Author(s):  
Camille Chapados ◽  
Denis Girard ◽  
Michel Ringuet
Keyword(s):  
Infrared Spectroscopy ◽  
Solid State ◽  
Elemental Analysis ◽  
Spectroscopic Properties ◽  
Infrared Region ◽  
Water Molecules ◽  
Magnesium Atom ◽  
Coordinate Bond ◽  
Influence Of Water

Complexation of water by chlorophyll molecules in natural photosynthetic processes is a matter of great interest. In the present work the influence of water on a model porphyrin, magnesium 2,7,12,17-tetrahexyl-3,8,13,18-tetramethyl porphin (MgTHTMP) has been studied by infrared spectroscopy. A CCl4 (spectroscopic grade) solution of MgTHTMP showed two small bands in the 3600 cm−1 infrared region. These bands are assigned to ν3 and ν1 vibrations of water coordinated to the Mg atom. For MgTHTMP in the solid state, either deposited on an infrared plate or suspended in a Nujol film, none of the OH bands is observed. An elemental analysis confirmed that the solid porphyrin was anhydrous. This evidence indicates that while no water is complexed with MgTHTMP in the solid state, this porphyrin is highly hygroscopic in a CCl4 solution and will easily complex with the few water molecules (less than 0.01%) present in the spectro grade solvent by forming a coordinate bond between the central magnesium atom and the oxygen of water. Several other metallic porphyrins in CCl4 solutions have been studied for comparison with the Mg porphyrin. The spectra of these substances did not show any complexed water. A model of the H2O–MgTHTMP interaction is given and the implication of this model on the aggregation states of chlorophyll will be discussed.

scholarly journals Crystal structure of poly[[trans-diaquabis[μ2-trans-4,4′-(diazenediyl)dipyridine]nickel(II)] diiodide ethanol disolvate]

2014 ◽  
Vol 70 (9) ◽  
pp. m314-m315
Author(s):  
Josefina Perles ◽  
Miguel Cortijo ◽  
Santiago Herrero
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Crystal Lattice ◽  
Bond Length ◽  
Title Compound ◽  
Water Molecules ◽  
Two Dimensional ◽  
Hydrogen Bond Interaction ◽  
Bond Lengths ◽  
Octahedral Environment

In the title compound, {[Ni(C10H8N4)2(H2O)2]I2·2C2H5OH}n, the complex shows an octahedral environment of the Ni2+cation in which it is located on a centre of symmetry, linked to two water molecules and the pyridine-N atoms of four 4,4′-(diazenediyl)dipyridine ligands bridging Ni2+cations along theb- andc-axis directions, giving rise to a two-dimensional arrangement. The Ni—N bond lengths are in the range 2.109 (4)–2.186 (3) Å and the Ni—O bond length is 2.080 (3) Å. The 4,4′-(diazenediyl)dipyridine ligand lies on an inversion centre. An O—H...O hydrogen-bond interaction is observed between water and ethanol molecules. The I−ions can be regarded as free anions in the crystal lattice.

scholarly journals Crystal structure and Hirshfeld surface analysis of 4-[4-(1H-benzo[d]imidazol-2-yl)phenoxy]phthalonitrile monohydrate

2018 ◽  
Vol 74 (7) ◽  
pp. 994-997 ◽  
Author(s):  
Pinar Sen ◽  
Sevgi Kansiz ◽  
Necmi Dege ◽  
Turganbay S. Iskenderov ◽  
S. Zeki Yildiz
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Crystal Packing ◽  
Membered Ring ◽  
Hirshfeld Surface ◽  
Maximum Deviation ◽  
Water Molecules ◽  
Two Dimensional ◽  
Compound C ◽  
Dimensional Network

In the title compound, C21H12N4O·H2O, the five-membered ring is essentially planar with a maximum deviation of 0.004 (2) Å. An N—H...O hydrogen bond connects the organic and water molecules. In the crystal, O—H...N hydrogen bonds link molecules into a two-dimensional network parallel to (100). Hirshfeld surface analyses and two-dimensional fingerprint plots were used to quantify the intermolecular interactions present in the crystal, indicating that the most important contributions for the crystal packing are from H...H (28.7%), C...H/H...C (27.1%), N...H/H...N (26.4%), C...N/N...C (6.1%), O...H/H...O (3.7%) and C...C (6.0%) interactions.

Surface microstructure engenders unusual hydrophobicity in phyllosilicates

2018 ◽  
Vol 54 (43) ◽  
pp. 5418-5421 ◽  
Author(s):  
Xinwen Ou ◽  
Zhang Lin ◽  
Jingyuan Li
Keyword(s):  
Hydrogen Bond ◽  
Surface Microstructure ◽  
Water Molecules ◽  
Interfacial Water ◽  
Hydrogen Bond Interaction ◽  
Bond Interaction ◽  
Water Trapping

We present a mechanism of intriguing polar hydrophobicity of a series of naturally formed minerals: their surface cavities can effectively trap water molecules, and the water trapping remarkably disrupts the hydrogen bond interaction among interfacial water and leads to considerable hydrophobicity.

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