scholarly journals Strained hydrogen bonding in imidazole trimer: a combined infrared, Raman, and theory study

2019 ◽  
Vol 21 (11) ◽  
pp. 5989-5998 ◽  
Author(s):  
Thomas Forsting ◽  
Julia Zischang ◽  
Martin A. Suhm ◽  
Marco Eckhoff ◽  
Benjamin Schröder ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Computational Analysis

This is not how three imidazole molecules prefer to arrange, as a combined IR, Raman and computational analysis unambiguously shows.

scholarly journals Doubly ionic hydrogen bond interactions within the choline chloride–urea deep eutectic solvent

2016 ◽  
Vol 18 (27) ◽  
pp. 18145-18160 ◽  
Author(s):  
Claire R. Ashworth ◽  
Richard P. Matthews ◽  
Tom Welton ◽  
Patricia A. Hunt
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Computational Analysis ◽  
Choline Chloride ◽  
Deep Eutectic Solvent ◽  
Hydrogen Bond Interactions

Computational analysis indicates flexibility and diversity in the hydrogen bonding, but limited charge delocalisation, within the choline chloride–urea eutectic.

Computational analysis of the effect of [Tea][Ms] and [Tea][H2PO4] ionic liquids on the structure and stability of Aβ(17–42) amyloid fibrils

2021 ◽  
Vol 23 (11) ◽  
pp. 6695-6709
Author(s):  
D. Gobbo ◽  
A. Cavalli ◽  
P. Ballone ◽  
A. Benedetto
Keyword(s):  
Ionic Liquid ◽  
Hydrogen Bonding ◽  
Ionic Liquids ◽  
Liquid Water ◽  
Computational Analysis ◽  
Amyloid Fibrils ◽  
Aβ Peptides ◽  
Structure And Stability ◽  
Water Solutions ◽  
Kinetics Of

Tight coordination of peptides by organic anions driven by hydrogen bonding affects the fibrillation kinetics of Aβ peptides in ionic liquid/water solutions.

A computational analysis of some diaryl ureas in relation to their observed crystalline hydrogen bonding patterns

1991 ◽  
Vol 1 (1) ◽  
pp. 75-87 ◽  
Author(s):  
Jane S. Murray ◽  
M. Edward Grice ◽  
Peter Politzer ◽  
Margaret C. Etter
Keyword(s):  
Hydrogen Bonding ◽  
Computational Analysis ◽  
Bonding Patterns

scholarly journals Bifurcated Hydrogen Bonding and Asymmetric Fluctuations in a Carbohydrate Crystal Studied via X-ray Crystallography and Computational Analysis

2013 ◽  
Vol 117 (25) ◽  
pp. 7546-7553 ◽  
Author(s):  
Xibing He ◽  
Elizabeth Hatcher ◽  
Lars Eriksson ◽  
Göran Widmalm ◽  
Alexander D. MacKerell
Keyword(s):  
Hydrogen Bonding ◽  
Computational Analysis ◽  
X Ray ◽  
X Ray Crystallography

scholarly journals Impacts of hydrogen bonding interactions with Np(v/vi)O2Cl4 complexes: vibrational spectroscopy, redox behavior, and computational analysis

2020 ◽  
Vol 49 (20) ◽  
pp. 6854-6866 ◽  
Author(s):  
Mikaela M. Pyrch ◽  
Jennifer L. Bjorklund ◽  
James M. Williams ◽  
Daniel L. Parr IV ◽  
Sara E. Mason ◽  
...  
Keyword(s):  
Raman Spectroscopy ◽  
Hydrogen Bonding ◽  
Solid State ◽  
Dft Calculations ◽  
Vibrational Spectroscopy ◽  
Computational Analysis ◽  
Cyclic Voltammograms ◽  
Redox Behavior ◽  
Hydrogen Bonding Interactions ◽  
Solid State Materials

Crystallization of neptunyl(v) tetrachlorides over neptunyl(vi) species occurs simultaneously with charge assisted hydrogen bonding in our solid state materials, which we explored by DFT calculations, cyclic voltammograms, and Raman spectroscopy.

Interactions in the ionic liquid [EMIM][FAP]: a coupled experimental and computational analysis

2016 ◽  
Vol 18 (4) ◽  
pp. 2617-2628 ◽  
Author(s):  
Iuliia V. Voroshylova ◽  
Filipe Teixeira ◽  
Renata Costa ◽  
Carlos M. Pereira ◽  
M. Natália D. S. Cordeiro
Keyword(s):  
Ionic Liquid ◽  
Hydrogen Bonding ◽  
Ir Spectroscopy ◽  
Dft Calculations ◽  
Computational Analysis

IR spectroscopy and DFT calculations were combined to explore the anion conformers and access the hydrogen-bonding phenomenon in RTIL [EMIM][FAP].

Hydrogen bonding in liquid methanol at ambient conditions and at high pressure

2000 ◽  
Vol 98 (3) ◽  
pp. 125-134 ◽  
Author(s):  
T. Weitkamp, J. Neuefeind, H. E. Fisch
Keyword(s):  
High Pressure ◽  
Hydrogen Bonding ◽  
Ambient Conditions
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