Computational (solute-solvent cluster + PCM) study of medium effects on the experimental 13C and 1H NMR chemical shifts of lactones and lactams

2011 ◽  
Vol 24 (12) ◽  
pp. 1209-1221 ◽  
Author(s):  
N. Faska ◽  
A. Auhmani ◽  
M. Esseffar ◽  
J. L-M. Abboud
Keyword(s):  
1H Nmr ◽  
Chemical Shifts ◽  
Medium Effects ◽  
Nmr Chemical Shifts

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

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

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 ◽  
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Keyword(s):  
Ionic Liquid ◽  
Temperature Dependence ◽  
1H Nmr ◽  
Chemical Shifts ◽  
Nmr Chemical Shifts ◽  
Ethylammonium Nitrate

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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

scholarly journals First-Principles Calculation of 1H NMR Chemical Shifts of Complex Metal Polyhydrides: The Essential Inclusion of Relativity and Dynamics

2020 ◽  
Vol 59 (23) ◽  
pp. 17509-17518
Author(s):  
Abril C. Castro ◽  
David Balcells ◽  
Michal Repisky ◽  
Trygve Helgaker ◽  
Michele Cascella
Keyword(s):  
1H Nmr ◽  
First Principles ◽  
Chemical Shifts ◽  
First Principles Calculation ◽  
Nmr Chemical Shifts ◽  
Complex Metal
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