scholarly journals Prediction of 1H NMR chemical shifts for ionic liquids: strategy and application of a relative reference standard

RSC Advances ◽  
2018 ◽  
Vol 8 (50) ◽  
pp. 28604-28612 ◽  
Author(s):  
Juanfang Wang ◽  
Ying Liu ◽  
Wen Li ◽  
Guanjun Gao
Keyword(s):  
Ionic Liquid ◽  
Ionic Liquids ◽  
1H Nmr ◽  
Chemical Shifts ◽  
Reference Standard ◽  
Nmr Chemical Shifts ◽  
H Nmr

Using an RRS method to calculate the 1H NMR chemical shifts of ionic liquid agreed well with the experimental value.

scholarly journals Temperature dependence of 1H NMR chemical shifts and diffusivity of confined ethylammonium nitrate ionic liquid

2020 ◽  
Vol 74 ◽  
pp. 84-89 ◽  
Author(s):  
Oleg I. Gnezdilov ◽  
Oleg N. Antzutkin ◽  
Rustam Gimatdinov ◽  
Andrei Filippov
Keyword(s):  
Ionic Liquid ◽  
Temperature Dependence ◽  
1H Nmr ◽  
Chemical Shifts ◽  
Nmr Chemical Shifts ◽  
Ethylammonium Nitrate

Aggregation behavior of pyridinium based ionic liquids in water – Surface tension, 1H NMR chemical shifts, SANS and SAXS measurements

2012 ◽  
Vol 371 (1) ◽  
pp. 52-61 ◽  
Author(s):  
Nandhibatla V. Sastry ◽  
Nilesh M. Vaghela ◽  
Pradip M. Macwan ◽  
Saurabh S. Soni ◽  
Vinod K. Aswal ◽  
...  
Keyword(s):  
Surface Tension ◽  
Ionic Liquids ◽  
1H Nmr ◽  
Water Surface ◽  
Chemical Shifts ◽  
Aggregation Behavior ◽  
Nmr Chemical Shifts

Symmetry and 1H NMR chemical shifts of short hydrogen bonds: impact of electronic and nuclear quantum effects

2020 ◽  
Vol 22 (9) ◽  
pp. 4884-4895 ◽  
Author(s):  
Shengmin Zhou ◽  
Lu Wang
Keyword(s):  
Hydrogen Bonds ◽  
1H Nmr ◽  
Chemical Shifts ◽  
Quantum Effects ◽  
Nmr Chemical Shifts ◽  
H Nmr ◽  
Nuclear Quantum Effects ◽  
Short Hydrogen Bonds

Electronic and nuclear quantum effects determine the symmetry and highly downfield 1H NMR chemical shifts of short hydrogen bonds.

15N, 13C, and 1H NMR spectra of acylated ureas and thioureas

1987 ◽  
Vol 52 (10) ◽  
pp. 2474-2481 ◽  
Author(s):  
Josef Jirman ◽  
Antonín Lyčka
Keyword(s):  
1H Nmr ◽  
Electron Acceptor ◽  
Sulfur Atom ◽  
Nmr Spectra ◽  
Chemical Shifts ◽  
1H Nmr Spectra ◽  
Coupling Constants ◽  
Nmr Chemical Shifts ◽  
H Nmr ◽  
Better Than

A series of 1-acylated and 1,3-diacylated (acyl = acetyl or benzoyl) ureas and thioureas have been prepared and their proton-coupled and proton-decoupled 15N, 13C, and 1H NMR spectra have been measured. All the signals have been assigned. The 15N NMR chemical shifts in 1-acylated ureas and thioureas are shifted downfield as compared with δ(15N) of urea and thiourea, resp. This shift is greater for N-1 than for N-3 nitrogen atoms in both the series. When comparing acylureas and acylthioureas it is obvious from the Δδ(15N) differences that the CS group is better than CO group in transferring the electron-acceptor effect of acyl group. The proton-coupled 15N NMR spectra of the acylureas dissolved in hexadeuteriodimethyl sulphoxide exhibit a doublet of NH group and a triplet of NH2 group at 25 °C. At the same conditions the acylthioureas exhibit a doublet of NH group, the NH2 group signal being split into a doublet of doublets with different coupling constants 1J(15N, H). The greater one of these coupling constants is due to the s-trans proton with respect to the sulfur atom of the thiourea.

scholarly journals Cinnamoylphenethylamine 1H-NMR Chemical Shifts: A Concise Reference for Ubiquitous Compounds

2010 ◽  
Vol 5 (8) ◽  
pp. 1934578X1000500 ◽  
Author(s):  
Hans A. Pedersen ◽  
Stine K. Steffensen ◽  
Carsten Christophersen
Keyword(s):  
Natural Products ◽  
1H Nmr ◽  
Spectroscopic Data ◽  
Uv Light ◽  
Chemical Shifts ◽  
Rapid Identification ◽  
Upfield Shift ◽  
Nmr Chemical Shifts ◽  
H Nmr ◽  
Nmr Data

1H-NMR data of 25 cinnamoylphenethylamine derivates were recorded and compared in order to assign signals unequivocally without additional spectroscopic data. The spectra provide a key for the rapid identification of these ubiquitous natural products. The compounds isomerize rapidly in UV light, producing a characteristic upfield shift of the olefinic protons consistent with distorted planarity of the Cis cinnamate, and this requires special attention during preparative work.

Prediction of 1H NMR chemical shifts for clusters of imidazolium-based ionic liquids

2017 ◽  
Vol 19 (26) ◽  
pp. 17411-17425 ◽  
Author(s):  
Su Chen ◽  
Ekaterina I. Izgorodina
Keyword(s):  
Ionic Liquids ◽  
1H Nmr ◽  
Continuum Model ◽  
Chemical Shifts ◽  
Proton Nmr ◽  
Cluster Approach ◽  
Nmr Chemical Shifts

In this study we predict proton NMR chemical shifts of imidazolium-based ionic liquids using a cluster approach in combination with a conductor-like polarisable continuum model.

Relativistic and Dynamic effects are needed to correctly model the 1H NMR Chemical Shifts of an Iridium Polyhydride Cluster

2020 ◽  
Author(s):  
Abril C. Castro ◽  
David Balcells ◽  
Michal Repisky ◽  
Trygve Helgaker ◽  
Michele Cascella
Keyword(s):  
1H Nmr ◽  
Chemical Shifts ◽  
Dynamic Effects ◽  
Nmr Chemical Shifts

scholarly journals 13C and 1H NMR Spectra of Synthetic (25R)-5α-Spirostanes

1999 ◽  
Vol 23 (1) ◽  
pp. 48-49
Author(s):  
Martín A. Iglesias Arteaga ◽  
Carlos S. Pérez Martinez ◽  
Roxana Pérez Gil ◽  
Francisco Coll Manchado
Keyword(s):  
1H Nmr ◽  
Nmr Spectra ◽  
Chemical Shifts ◽  
1H Nmr Spectra ◽  
H Nmr ◽  
C 23 ◽  
Main Effects ◽  
Nmr Signals

The assignment of 13C and 1H NMR signals of synthetic (25 R)-5α-spirostanes is presented; the main effects on chemical shifts due to substitution at C-23 are briefly discussed.

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