Dissecting intermolecular interactions in the condensed phase of ibuprofen and related compounds: the specific role and quantification of hydrogen bonding and dispersion forces

2020 ◽  
Vol 22 (9) ◽  
pp. 4896-4904 ◽  
Author(s):  
V. N. Emel’yanenko ◽  
P. Stange ◽  
J. Feder-Kubis ◽  
S. P. Verevkin ◽  
R. Ludwig
Keyword(s):  
Hydrogen Bonding ◽  
Infrared Spectroscopy ◽  
Quantum Chemistry ◽  
Intermolecular Interactions ◽  
Condensed Phase ◽  
Specific Role ◽  
Dispersion Interaction ◽  
Dispersion Forces ◽  
Related Compounds

Hydrogen bonding and dispersion interaction in liquid ibuprofen is analyzed by thermodynamic methods, infrared spectroscopy and quantum chemistry.

Isolating the role of hydrogen bonding in hydroxyl-functionalized ionic liquids by means of vaporization enthalpies, infrared spectroscopy and molecular dynamics simulations

2019 ◽  
Vol 21 (36) ◽  
pp. 20308-20314 ◽  
Author(s):  
Dzmitry H. Zaitsau ◽  
Jan Neumann ◽  
Thomas Niemann ◽  
Anne Strate ◽  
Dietmar Paschek ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonding ◽  
Ionic Liquids ◽  
Infrared Spectroscopy ◽  
Ir Spectroscopy ◽  
Molecular Dynamics Simulations ◽  
Md Simulations ◽  
Dispersion Interaction ◽  
Dynamics Simulations

Hydrogen bonding in hydroxyl-functionalized ionic liquids (right) prevents favourable dispersion interaction between cation and anion (left). We analyze this subtle balance of interactions by combining calorimetry, IR spectroscopy and MD simulations.

Two-dimensional condensation of nucleobases: A comparative study of halogen derivatives of cytosine

2009 ◽  
Vol 74 (11-12) ◽  
pp. 1611-1622 ◽  
Author(s):  
Lukáš Fojt ◽  
Vladimír Vetterl ◽  
Thomas Doneux
Keyword(s):  
Hydrogen Bonding ◽  
Intermolecular Interactions ◽  
Electrostatic Interactions ◽  
Dispersion Forces ◽  
Two Dimensional ◽  
Electrode Surfaces ◽  
Different Types ◽  
Self Association ◽  
Derivatives Of ◽  
Third Derivative

The high ability of self-association of nucleic acid components leads to a two-dimensional (2D) condensation at electrode surfaces. The driving force of the process resides in the intermolecular interactions, such as dispersion forces, hydrogen bonding or electrostatic interactions. In this study, the condensation of 5-halogen cytosine derivatives (5-fluorocytosine, 5-bromocytosine and 5-iodocytosine) at the hanging mercury drop electrode was investigated to evaluate the influence of the different types of intermolecular interactions in the phenomenon. All of these derivatives form 2D capacitance pits, but in distinct conditions of pH, concentrations and temperature. Dispersion forces are identified as the main contributor to the 2D condensation of 5-iodocytosine, while for 5-fluorocytosine this is hydrogen bonding in hemiprotonated dimers. The third derivative, 5-bromocytosine, is an intermediate case between the two formers.

scholarly journals Probing the Hydrogen-Bonding Environment of Individual Bases in DNA Duplexes with Isotope-Edited Infrared Spectroscopy

2021 ◽  
Author(s):  
Robert J. Fick ◽  
Amy Y. Liu ◽  
Felix Nussbaumer ◽  
Christoph Kreutz ◽  
Atul Rangadurai ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Infrared Spectroscopy ◽  
Dna Duplexes

Sequential microhydration of cationic 5-hydroxyindole (5HI+): infrared photodissociation spectra of 5HI+–Wn clusters (W = H2O, n ≤ 4)

2018 ◽  
Vol 20 (5) ◽  
pp. 3092-3108 ◽  
Author(s):  
Johanna Klyne ◽  
Mitsuhiko Miyazaki ◽  
Masaaki Fujii ◽  
Otto Dopfer
Keyword(s):  
Hydrogen Bonding ◽  
Infrared Spectroscopy ◽  
Dft Calculations ◽  
Bonding Properties

The hydrogen-bonding properties of the acidic OH and NH groups of the 5-hydroxyindole cation are probed by infrared spectroscopy and DFT calculations of its microhydrated clusters.

Tris(biimidazolato)chromium(III) as a building block for hydrogen-bonded supramolecular assemblies

2006 ◽  
Vol 84 (7) ◽  
pp. 949-959 ◽  
Author(s):  
Letitia M Gruia ◽  
Fernande D Rochon ◽  
André L Beauchamp
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Porous Material ◽  
Intermolecular Interactions ◽  
Long Range ◽  
Building Block ◽  
Benzene Molecule ◽  
Methanol Solution ◽  
Solvent Molecules ◽  
Free Material

The trischelate [Cr(H2biim)3](NO3)3 complex of 2,2′-biimidazole (H2biim) was obtained by reacting CrCl3·3THF with [Ag(H2biim)](NO3) in methanol. In the solvent-free material, each ligand forms two N-H···O bonds to a nitrate ion and generates locally neutral [Cr(H2biim)3](NO3)3 units. A methanol solvate was also obtained in which intermolecular interactions involve optimal use of the hydrogen-bonding ability of the [Cr(H2biim)3]3+ cations, NO3– anions, and methanol molecules. In both cases, there is no long-range regular organization of the complex units. Deprotonation of [Cr(H2biim)3](NO3)3 with NaOCH3 yielded neutral Cr(Hbiim)3. Its powder pattern is similar to that of Ru(Hbiim)3, suggesting that it also consists of mutually perpendicular interlocked honeycomb sheets. Recrystallization by slow diffusion of diisopropyl ether into a methanol solution yielded a porous material of composition Cr(Hbiim)3·2.6C6H14O in which superposed honeycomb sheets create infinite channels (~13 Å diameter) filled with disordered solvent molecules. A totally different structure is adopted by the solvate Cr(Hbiim)3·C6H6·2H2O, where the benzene molecule is encapsulated in a cavity created by five complex molecules.Key words: chromium, biimidazole, supramolecular, crystal structure, hydrogen bonding.

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