Spectroscopic studies of the manifestation of hydrogen bonds in?,?, ?-glycerols of the ethylene series

1975 ◽  
Vol 23 (5) ◽  
pp. 1500-1503
Author(s):  
I. N. Grigina ◽  
R. M. Marupov ◽  
E. M. Glazunova
Keyword(s):  
Hydrogen Bonds ◽  
Spectroscopic Studies ◽  
Ethylene Series

Synthesis, Crystal Structure And Spectroscopic Studies Of A Mixed Ligand Copper (Ii) Complex: Trans-Bis(Succinimidato)-Bis(Benzylamino)Cu(Ii)

2006 ◽  
Vol 61 (8) ◽  
pp. 979-982 ◽  
Author(s):  
Murat Taş ◽  
Hanife Saraçoğlu ◽  
Hümeyra Bati ◽  
Nezihe Çalışkan ◽  
Orhan Büyükgüngör
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Title Compound ◽  
Spectroscopic Studies ◽  
Mixed Ligand ◽  
Interplanar Angle ◽  
Space Group ◽  
Square Planar

The molecules of the title compound, [Cu(C11H13N2O2)2], lie across centres of inversion in space group P21/c and are linked by intermolecular N-H···O and C-H···O hydrogen bonds. The central Cu atom has a slightly distorted square-planar coordination comprised of four N atoms. Cu-N bond distances are 1.975(2) and 2.020(2) Å . The interplanar angle between the phenyl and succinimidato ring is 87.34(10)°

Salts of purine alkaloids caffeine and theobromine with 2,6-dihydroxybenzoic acid as coformer: structural, theoretical, thermal and spectroscopic studies

2021 ◽  
Vol 77 (11) ◽  
Author(s):  
Mateusz Gołdyn ◽  
Anna Komasa ◽  
Mateusz Pawlaczyk ◽  
Aneta Lewandowska ◽  
Elżbieta Bartoszak-Adamska
Keyword(s):  
Hydrogen Bonds ◽  
Water Solubility ◽  
Theoretical Calculations ◽  
Spectroscopic Studies ◽  
X Ray Diffraction ◽  
Dihydroxybenzoic Acid ◽  
Scanning Calorimetry ◽  
X Ray ◽  
Purine Alkaloids ◽  
Vis Spectroscopy

The study of various forms of pharmaceutical substances with specific physicochemical properties suitable for putting them on the market is one of the elements of research in the pharmaceutical industry. A large proportion of active pharmaceutical ingredients (APIs) occur in the salt form. The use of an acidic coformer with a given structure and a suitable pK a value towards purine alkaloids containing a basic imidazole N atom can lead to salt formation. In this work, 2,6-dihydroxybenzoic acid (26DHBA) was used for cocrystallization of theobromine (TBR) and caffeine (CAF). Two novel salts, namely, theobrominium 2,6-dihydroxybenzoate, C7H9N4O2 +·C7H5O4 − (I), and caffeinium 2,6-dihydroxybenzoate, C8H11N4O2 +·C7H5O4 − (II), were synthesized. Both salts were obtained independently by slow evaporation from solution, by neat grinding and also by microwave-assisted slurry cocrystallization. Powder X-ray diffraction measurements proved the formation of the new substances. Single-crystal X-ray diffraction studies confirmed proton transfer between the given alkaloid and 26DHBA, and the formation of N—H...O hydrogen bonds in both I and II. Unlike the caffeine cations in II, the theobromine cations in I are paired by noncovalent N—H...O=C interactions and a cyclic array is observed. As expected, the two hydroxy groups in the 26DHBA anion in both salts are involved in two intramolecular O—H...O hydrogen bonds. C—H...O and π–π interactions further stabilize the crystal structures of both compounds. Steady-state UV–Vis spectroscopy showed changes in the water solubility of xanthines after ionizable complex formation. The obtained salts I and II were also characterized by theoretical calculations, Fourier-transform IR spectroscopy (FT–IR), thermogravimetric analysis (TGA), differential scanning calorimetry (DSC) and elemental analysis.

scholarly journals Synthesis and Characterization of [2-CH3CH2C6H4NH3]6P6O18⋅4H2O

2011 ◽  
Vol 2011 ◽  
pp. 1-6 ◽  
Author(s):  
Houda Marouani ◽  
Salem Slayyem Al-Deyab ◽  
Mohamed Rzaigui
Keyword(s):  
Hydrogen Bonds ◽  
Electrostatic Interactions ◽  
Three Dimensional ◽  
Spectroscopic Studies ◽  
Monoclinic System ◽  
Dimensional Network ◽  
Cell Dimensions ◽  
Unit Cell Dimensions ◽  
Ir Spectroscopic

Single crystals of [2-CH3CH2C6H4NH3]6P6O18⋅4H2O are synthesized in aqueous solution by the interaction of cyclohexaphosphoric acid and 2-ethylaniline. This compound crystallizes in the monoclinic system with P21/c space group the unit cell dimensions are: a=16.220(4) Å, b=10.220(5) Å, c=20.328(4) Å, β=113.24(3)∘, Z=2, and V=3096.5(18) Å3. The atomic arrangement can be described by layers formed by cyclohexaphosphate anions P6O186− and water molecules connected by hydrogen bonds O–H⋯O. These inorganic layers are developed around bc planes at x=1/2 and are interconnected by the H-bonds created by ammonium groups of organic cations. All the hydrogen bonds, the van der Waals contacts and electrostatic interactions between the different entities give rise to a three-dimensional network in the structure and add stability to this compound. The thermal behaviour and the IR spectroscopic studies of this new cyclohexaphosphate are discussed.

scholarly journals Hydrogen bonds in crystalline D-alanine: diffraction and spectroscopic evidence for differences between enantiomers

IUCrJ ◽  
2018 ◽  
Vol 5 (1) ◽  
pp. 6-12 ◽  
Author(s):  
Ezequiel A. Belo ◽  
Jose E. M. Pereira ◽  
Paulo T. C. Freire ◽  
Dimitri N. Argyriou ◽  
Juergen Eckert ◽  
...  
Keyword(s):  
Amino Acids ◽  
Solid State ◽  
Hydrogen Bonds ◽  
Raman Scattering ◽  
Powder Diffraction ◽  
Spectroscopic Studies ◽  
Neutron Powder Diffraction ◽  
Vibrational Modes ◽  
Polarized Raman ◽  
Shed Light

Enantiomeric amino acids have specific physiological functions in complex biological systems. Systematic studies focusing on the solid-state properties of D-amino acids are, however, still limited. To shed light on this field, structural and spectroscopic studies of D-alanine using neutron powder diffraction, polarized Raman scattering and ab initio calculations of harmonic vibrational frequencies were carried out. Clear changes in the number of vibrational modes are observed as a function of temperature, which can be directly connected to variations of the N—D bond lengths. These results reveal dissimilarities in the structural properties of D-alanine compared with L-alanine.

Spectroscopic studies of 2,6-dihydroxypyridine and some of its derivatives. Tautomerism in solution, and very strong hydrogen bonding in solid 2,6-dihydroxypyridine and its N-methylated derivative

1971 ◽  
Vol 24 (12) ◽  
pp. 2557 ◽  
Author(s):  
E Spinner ◽  
GB Yeoh
Keyword(s):  
Hydrogen Bonding ◽  
Solid State ◽  
Magnetic Resonance ◽  
Hydrogen Bonds ◽  
Proton Magnetic Resonance ◽  
Heavy Atom ◽  
Spectroscopic Studies ◽  
Macromolecular Structure ◽  
Present Evidence ◽  
Transmission Windows

Ultraviolet, infrared, and proton magnetic resonance spectra were measured for 2,6-dihydroxypyridine, 6-hydroxy-1-methylpyrid-2-one, α,α,γ-trichloro- and α,α,γ-tribromo-glutaconimide, with special reference to the hydroxypyridone-pyridinediol-glutaconimide equilibrium. The ratio [pyridol]/[pyridone] is much smaller for 2,6- dihydroxy-than for 6-methoxy-2-hydroxy-pyridine, especially in hydroxylic solvents. The hydroxypyridone form is the main or predominant tautomer for 2,6-dihydroxypyridine in water, dimethyl sulphoxide, ethanol, and 5% ethanol-95% cyclohexane, and for the 1- methylated derivative in ethanol. The glutaconimide form is the main or predominant tautomer for 2,6-dihydroxy-pyridine in dioxan, and for the 1-methylated derivative in water, dioxan, and chloroform. In the solid state 2,6-dihydroxypyridine and the 1-methylated derivative show a very broad intense infrared OH band with a plateau extending from c. 1300 cm-1 to, respectively, 800 and 450 cm-1, and with some transmission ?windows?; there is very strong hydrogen bonding, various aspects of which will be discussed. The solids probably consist of 6-hydroxypyrid- 2-one molecules linked by very short unsymmetrical hydrogen bonds; though, for the unmethylated compound, an alternative ?macromolecular? structure, consisting of units in which the heavy-atom skeletons have C2v symmetry, and are linked together by symmetrical hydrogen bonds, cannot be ruled out entirely on the present evidence.

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