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].

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.

Crystal structures of racemic and enantiopure synephrine correlated with physicochemical properties from IR spectroscopy and thermal analysis

2018 ◽  
Vol 74 (11) ◽  
pp. 1531-1539 ◽  
Author(s):  
Isao Fujii
Keyword(s):  
Crystal Structure ◽  
Thermal Analysis ◽  
Hydrogen Bonding ◽  
Ir Spectroscopy ◽  
Dft Calculations ◽  
Thermal Analyses ◽  
Crystal Structure Analysis ◽  
Amino Group ◽  
Ft Ir ◽  
Pure Enantiomer

The proto-alkaloid synephrine {SYN; systematic name: 4-[1-hydroxy-2-(methylamino)ethyl]phenol}, C9H13NO2, is found to crystallize as a neutral molecule in the racemate and as a zwitterion in the pure enantiomer, in which the phenolic H atom has been transferred to the amino group. In the racemate crystal, an enantiomeric pair on an inversion centre is weakly linked by alcoholic O—H and N—H groups into an R 2 2(10) ring. The trigonal pyramidal amino group is also linked to the phenolic and alcoholic groups to form a C(6) chain. In the enantiopure crystal, the deprotonated phenolic O atom is involved in trifurcated hydrogen bonding to two quaternary ammonium groups and an alcoholic O—H group to form a fused R 2 4(11) ring and a C(7) chain. From the results of the crystal structure analysis, thermal analyses and DFT calculations validated from FT–IR spectra, a different tautomer was found in the racemic molecule (RS-SYN) versus the enantiopure molecule (R-SYN).

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.

Ionic Liquids and Poly (Ionic Liquid)s Used as Green Solvent and Ultrasound Responded Materials

2017 ◽  
pp. 327-346
Author(s):  
Kai Li ◽  
Takaomi Kobayashi
Keyword(s):  
Ionic Liquid ◽  
Hydrogen Bonding ◽  
Ionic Liquids ◽  
Ir Spectroscopy ◽  
Green Chemistry ◽  
Two Dimensional ◽  
Green Solvent ◽  
Ft Ir ◽  
Responsive Behavior ◽  
Poly Ionic Liquid

Ionic liquids (ILs) have been known as a class of green solvent and played an important role in green chemistry in recently years. Materials based on ILs, such as poly(ionic liquid) and polymer/ILs composites, are also widely investigated and possess many unique properties and applications. In this chapter, green solvent IL is reviewed and the responsive behavior of ILs based materials to external stimulus, like ultrasound (US), is introduced. Especially, it is described that FT-IR spectroscopy was effective for analyzing hydrogen bonding in ILs, polymeric ILs and PVA/IL composites. In addition, shear viscosity and viscoelasticity measurement and techniques of two-dimensional correlation and deconvolution are applied to analyze the change of interaction between IL to different substances and US responded behavior.

scholarly journals Exploring the Structural Chemistry of Pyrophosphoramides: N,N′,N″,N‴-Tetraisopropylpyrophosphoramide

Chemistry ◽  
2021 ◽  
Vol 3 (1) ◽  
pp. 149-163
Author(s):  
Duncan Micallef ◽  
Liana Vella-Zarb ◽  
Ulrich Baisch
Keyword(s):  
Crystal Structure ◽  
Mass Spectrometry ◽  
Nuclear Magnetic Resonance ◽  
Hydrogen Bonding ◽  
Nmr Spectroscopy ◽  
Ir Spectroscopy ◽  
Room Temperature ◽  
Intermolecular Hydrogen Bonding ◽  
X Ray Diffraction ◽  
X Ray

N,N′,N″,N‴-Tetraisopropylpyrophosphoramide 1 is a pyrophosphoramide with documented butyrylcholinesterase inhibition, a property shared with the more widely studied octamethylphosphoramide (Schradan). Unlike Schradan, 1 is a solid at room temperature making it one of a few known pyrophosphoramide solids. The crystal structure of 1 was determined by single-crystal X-ray diffraction and compared with that of other previously described solid pyrophosphoramides. The pyrophosphoramide discussed in this study was synthesised by reacting iso-propyl amine with pyrophosphoryl tetrachloride under anhydrous conditions. A unique supramolecular motif was observed when compared with previously published pyrophosphoramide structures having two different intermolecular hydrogen bonding synthons. Furthermore, the potential of a wider variety of supramolecular structures in which similar pyrophosphoramides can crystallise was recognised. Proton (1H) and Phosphorus 31 (31P) Nuclear Magnetic Resonance (NMR) spectroscopy, infrared (IR) spectroscopy, mass spectrometry (MS) were carried out to complete the analysis of the compound.

Surface Acidity and Basicity of La2O3, LaOCl, and LaCl3 Characterized by IR Spectroscopy, TPD, and DFT Calculations.

ChemInform ◽  
2004 ◽  
Vol 35 (51) ◽  
Author(s):  
Olga V. Manoilova ◽  
Simon G. Podkolzin ◽  
Balarishna Tope ◽  
Johannes Lercher ◽  
Eric E. Stangland ◽  
...  
Keyword(s):  
Ir Spectroscopy ◽  
Dft Calculations ◽  
Surface Acidity ◽  
Acidity And Basicity

Determination of reactive properties of 1-butyl-3-methylimidazolium taurate ionic liquid employing DFT calculations

2016 ◽  
Vol 222 ◽  
pp. 796-803 ◽  
Author(s):  
Stevan Armaković ◽  
Sanja J. Armaković ◽  
Milan Vraneš ◽  
Aleksandar Tot ◽  
Slobodan Gadžurić
Keyword(s):  
Ionic Liquid ◽  
Dft Calculations ◽  
Reactive Properties
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