Highly localized H2O librational motion as a far-infrared spectroscopic probe for microsolvation of organic molecules

2019 ◽  
Vol 21 (4) ◽  
pp. 1717-1723 ◽  
Author(s):  
D. Mihrin ◽  
J. Andersen ◽  
P. W. Jakobsen ◽  
R. Wugt Larsen
Keyword(s):  
Hydrogen Bond ◽  
Organic Compounds ◽  
Organic Molecules ◽  
Intermolecular Hydrogen Bond ◽  
Far Infrared ◽  
Hydrogen Bond Energy ◽  
Band Origin ◽  
Infrared Spectral ◽  
Librational Motion ◽  
Spectroscopic Probe

This work demonstrates how large-amplitude OH librational motion of H2O molecules directly reflects the microsolvation of organic compounds. The highly localized OH librational motion of the first solvating H2O molecule gives rise to a strong band origin νlib in the far-infrared spectral region, which is correlated quantitatively with the intermolecular hydrogen bond energy D0.

scholarly journals 2-(3-{(3R,4R)-4-Methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}oxetan-3-yl)acetonitrile monohydrate

2014 ◽  
Vol 70 (4) ◽  
pp. o382-o383
Author(s):  
Matthias Gehringer ◽  
Ellen Pfaffenrot ◽  
Peter R. W. E. F. Keck ◽  
Dieter Schollmeyer ◽  
Stefan A. Laufer
Keyword(s):  
Hydrogen Bond ◽  
Water Molecule ◽  
Organic Molecules ◽  
Crystal Packing ◽  
Intermolecular Hydrogen Bond ◽  
Chair Conformation ◽  
Pyrimidine Ring ◽  
Piperidine Ring ◽  
Water Molecules ◽  
Compound C

In the title compound, C18H24N6O·H2O, the piperidine ring adopts a chair conformation with an N—C—C—C torsion angle of 39.5 (5)° between thecis-related substituents. The pyrrole N—H group forms a water-mediated intermolecular hydrogen bond to one of the N atoms of the annelated pyrimidine ring. The water molecule connects two organic molecules and is disorderd over two positions (occupancies of 0.48 and 0.52). The crystal packing shows zigzag chains of alternating organic and water molecules running parallel to theaaxis.

scholarly journals Crystal structure ofN-[(2S,5R)-4-oxo-2,3-diphenyl-1,3-thiazinan-5-yl]acetamide 0.375-hydrate

2015 ◽  
Vol 71 (1) ◽  
pp. 62-64 ◽  
Author(s):  
Hemant P. Yennawar ◽  
Harnoor Singh ◽  
Lee J. Silverberg
Keyword(s):  
Hydrogen Bond ◽  
Organic Molecules ◽  
Intermolecular Hydrogen Bond ◽  
Chair Conformation ◽  
Boat Conformation ◽  
Asymmetric Unit ◽  
Compound C ◽  
Phenyl Rings ◽  
Thiazine Ring ◽  
Ring Motif

The asymmetric unit of the title compound, C18H18N2O2S.0.375H2O, has two independent organic molecules (AandB) and 3/4 of a water molecule distributed over three sites. In moleculeA, the 1,3-thiazine ring is in a boat conformation, with the C atoms at the 2- and 5-positions out of the plane. The angle between the two phenyl rings is 51.70 (12)°. In moleculeB, the thiazine ring is in a half-chair conformation, with the S atom forming the back of the half-chair. The angle between the two phenyl rings is 84.44 (14)°. TheAmolecule features an intramolecular N—H...O hydrogen bond, which closes anS(5) ring motif. In the crystal, the corresponding N—H grouping of theBmolecule participates in an intermolecular hydrogen bond to theAmolecule. TheAmolecule participates in a C—H...O interaction back to theBmolecule, whilst theBmolecule features an intramolecular C—H...O link, which generates anS(10) loop.

Intermolecular charge fluxes and far-infrared spectral intensities of liquid formamide

2018 ◽  
Vol 20 (5) ◽  
pp. 3029-3039 ◽  
Author(s):  
Hajime Torii
Keyword(s):  
Hydrogen Bond ◽  
Infrared Spectrum ◽  
Bond Length ◽  
Far Infrared ◽  
Hydrogen Bond Length ◽  
Intensity Enhancement ◽  
Infrared Spectral ◽  
Spectral Intensities

Intermolecular charge fluxes induced by hydrogen-bond length modulations occurring upon molecular librations lead to intensity enhancement of the far-infrared spectrum.

scholarly journals Intermolecular Hydrogen-Bond Interactions in DPPE and DMPC Phospholipid Membranes Revealed by Far-Infrared Spectroscopy

2021 ◽  
Vol 11 (21) ◽  
pp. 10038
Author(s):  
Valeria Conti Nibali ◽  
Caterina Branca ◽  
Ulderico Wanderlingh ◽  
Giovanna D’Angelo
Keyword(s):  
Hydrogen Bond ◽  
Infrared Spectroscopy ◽  
Intermolecular Hydrogen Bond ◽  
Far Infrared ◽  
Infrared Region ◽  
Frequency Region ◽  
Far Infrared Spectroscopy ◽  
Intermolecular Hydrogen Bonds ◽  
Hydrogen Bond Interactions ◽  
Vibrational Bands

The vibrational signature in the far-infrared region of two different phospholipids, phosphatidylcholine (PC) and phosphatidylethanolamine (PE), was investigated as a function of relative humidity from 0 to 75% in order to evaluate the effect of headgroup composition on the formation of intermolecular interactions. The substructures of the frequency region between 50 and 300 cm−1 were identified, and changes in the frequency and intensity of the related vibrations with hydration were analyzed. Interestingly, in PE, two additional vibrational bands with respect to PC were found at 162 and 236 cm−1 and assigned to intermolecular hydrogen bonds between the hydrogen-bond-donating groups, -NH3+, and hydrogen-bond-accepting groups, —P—O− and —COO, of adjacent molecules. The presence of these interactions also affected the penetration of water, severely reducing the hydration capability of PE lipids.

scholarly journals The influence of large-amplitude librational motion on the hydrogen bond energy for alcohol–water complexes

2015 ◽  
Vol 17 (37) ◽  
pp. 23761-23769 ◽  
Author(s):  
J. Andersen ◽  
J. Heimdal ◽  
R. Wugt Larsen
Keyword(s):  
Hydrogen Bond ◽  
Bond Energy ◽  
Large Amplitude ◽  
Hydrogen Bond Energy ◽  
Alcohol Water ◽  
Librational Motion ◽  
First Time ◽  
Bonded Complexes ◽  
Hydrogen Bonded

The intermolecular large-amplitude OH librational modes for mixed hydrogen-bonded complexes of water with methanol and t-butanol are unambiguously assigned for the first time.

Adsorption of Vapours of Some Organic Compounds on Surface of Iron-Substituted Layered Vanadyl Phosphate

2000 ◽  
Vol 65 (1) ◽  
pp. 47-57 ◽  
Author(s):  
Pavel Hradil ◽  
Jiří Votinský ◽  
Karel Komárek ◽  
Vítězslav Zima ◽  
Jaroslava Kalousová ◽  
...  
Keyword(s):  
Organic Compounds ◽  
Organic Molecules ◽  
Ferric Ions ◽  
Vanadyl Phosphate ◽  
Enthalpy Of Adsorption ◽  
Adsorbent Surface ◽  
Specific Retention Volumes ◽  
Specific Retention ◽  
Retention Volumes ◽  
Chromatographic Measurement

Gas chromatographic measurement of specific retention volumes of vapours of selected groups of organic compounds has been used to determine differential molar enthalpy of adsorption of their molecules on the surface of layered vanadyl phosphate substituted with ferric ions having the composition of [Fe(H2O)]0.20(VO)0.80PO4. Various types of bonds of the molecules to the surface of the layered adsorbent including their probable orientation with respect to the layers have been discussed. It was observed a dependence of the specific peak elution volume and shape of chromatographic peak on the sample size in the cases of those compounds whose molecules are chemically bound to the adsorbent surface. A connection is pointed out between the adsorption strength of the organic molecules on the layered adsorbent and the tendency of the system to undergo intercalation reaction.

Synthesis and characterization of photothermal antibacterial hydrogel with enhanced mechanical properties

2021 ◽  
Author(s):  
Shu bin Li ◽  
Xiao Wang ◽  
Jiang Zhu ◽  
Zhenyu Wang ◽  
Lu Wang
Keyword(s):  
Mechanical Properties ◽  
Hydrogen Bond ◽  
Fe3o4 Nanoparticles ◽  
Intermolecular Hydrogen Bond ◽  
Amide Bond ◽  
Synthesis And Characterization

In this work, using carboxyl-modified Fe3O4 nanoparticles as a photothermal agent, combining the chemical amide bond and intermolecular hydrogen bond crosslinking force, a photothermal hydrogel with enhanced mechanical properties was...

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