1H NMR Chemical Shift Calculations as a Probe of Supramolecular Host–Guest Geometry

2011 ◽  
Vol 133 (29) ◽  
pp. 11205-11212 ◽  
Author(s):  
Jeffrey S. Mugridge ◽  
Robert G. Bergman ◽  
Kenneth N. Raymond
Keyword(s):  
Chemical Shift ◽  
1H Nmr ◽  
Nmr Chemical Shift ◽  
Chemical Shift Calculations ◽  
1H Nmr Chemical Shift

scholarly journals Structural analysis of flavonoids in solution through DFT 1H NMR chemical shift calculations: Epigallocatechin, Kaempferol and Quercetin

2017 ◽  
Vol 676 ◽  
pp. 46-52 ◽  
Author(s):  
Leonardo A. De Souza ◽  
Wagner M.G. Tavares ◽  
Ana Paula M. Lopes ◽  
Malucia M. Soeiro ◽  
Wagner B. De Almeida
Keyword(s):  
Structural Analysis ◽  
Chemical Shift ◽  
1H Nmr ◽  
Nmr Chemical Shift ◽  
Chemical Shift Calculations ◽  
1H Nmr Chemical Shift

A combined MD–ONIOM2 approach for 1H NMR chemical shift calculations including a polar solvent

2007 ◽  
Vol 806 (1-3) ◽  
pp. 99-104 ◽  
Author(s):  
Veeramol Vailikhit ◽  
Witcha Treesuwan ◽  
Supa Hannongbua
Keyword(s):  
Chemical Shift ◽  
1H Nmr ◽  
Polar Solvent ◽  
Nmr Chemical Shift ◽  
Chemical Shift Calculations ◽  
1H Nmr Chemical Shift

Towards Accurate 1H NMR Chemical Shift Predictions with Density Functional Theory

2021 ◽  
Author(s):  
Júlia Maria Aragon Alves ◽  
Marcelo T. de Oliveira ◽  
Braga Ataualpa ◽  
Cristina A. Barboza
Keyword(s):  
Density Functional Theory ◽  
Chemical Shift ◽  
1H Nmr ◽  
Density Functional ◽  
Nmr Chemical Shift ◽  
Functional Theory ◽  
1H Nmr Chemical Shift

Correlation of 1H NMR Chemical Shift for Alcohol + Inert Solvent Mixtures by LFHB Model

2005 ◽  
Vol 21 (11) ◽  
pp. 1295-1298
Author(s):  
LAN Rong ◽  
◽  
LI Hao-ran ◽  
HAN Shi-jun
Keyword(s):  
Chemical Shift ◽  
1H Nmr ◽  
Solvent Mixtures ◽  
Nmr Chemical Shift ◽  
Inert Solvent ◽  
1H Nmr Chemical Shift

From simple amphiphilic to surfactant behavior: Analysis of 1H NMR chemical shift variations

2007 ◽  
Vol 316 (1) ◽  
pp. 31-36 ◽  
Author(s):  
Cristiano Andrade-Dias ◽  
Sérgio Lima ◽  
José J.C. Teixeira-Dias
Keyword(s):  
Chemical Shift ◽  
Behavior Analysis ◽  
1H Nmr ◽  
Nmr Chemical Shift ◽  
1H Nmr Chemical Shift

scholarly journals Surface interactions in the complex between cytochrome f and the E43Q/D44N and E59K/E60Q plastocyanin double mutants as determined by 1H-NMR chemical shift analysis

2008 ◽  
Vol 10 (12) ◽  
pp. 2623-2626
Author(s):  
Anders Bergkvist ◽  
Mikael Ejdebäck ◽  
Marcellus Ubbink ◽  
B. Göran Karlsson
Keyword(s):  
Chemical Shift ◽  
1H Nmr ◽  
Surface Interactions ◽  
Cytochrome F ◽  
Nmr Chemical Shift ◽  
Shift Analysis ◽  
Chemical Shift Analysis ◽  
1H Nmr Chemical Shift

1H NMR chemical shift value of the isoflavone 5-hydroxyl proton as a convenient indicator of 6-substitution or 2'-hydroxylation

1991 ◽  
Vol 30 (5) ◽  
pp. 1683-1689 ◽  
Author(s):  
Satoshi Tahara ◽  
John L. Ingham ◽  
Fujinori Hanawa ◽  
Junya Mizutani
Keyword(s):  
Chemical Shift ◽  
1H Nmr ◽  
Nmr Chemical Shift ◽  
Hydroxyl Proton ◽  
1H Nmr Chemical Shift
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