Study of stereospecificity of 1H, 13C, 15N and 77Se shielding constants in the configurational isomers of the selenophene-2-carbaldehyde azine by NMR spectroscopy and MP2-GIAO calculations

2011 ◽  
Vol 49 (11) ◽  
pp. 740-748 ◽  
Author(s):  
Andrei V. Afonin ◽  
Dmitry V. Pavlov ◽  
Alexander I. Albanov ◽  
Ekaterina P. Levanova ◽  
Galina G. Levkovskaya
Keyword(s):  
Nmr Spectroscopy ◽  
Shielding Constants ◽  
Giao Calculations

Pronounced stereospecificity of 1 H, 13 C, 15 N and 77 Se shielding constants in the selenophenyl oximes as shown by NMR spectroscopy and GIAO calculations

2009 ◽  
Vol 47 (10) ◽  
pp. 879-884 ◽  
Author(s):  
Andrei V. Afonin ◽  
Dmitry V. Pavlov ◽  
Igor A. Ushakov ◽  
Elena Yu. Schmidt ◽  
Al'bina I. Mikhaleva
Keyword(s):  
Nmr Spectroscopy ◽  
Shielding Constants ◽  
Giao Calculations

scholarly journals Structural Assignment of Fluorocyclobutenes by 19 F NMR Spectroscopy - Comparison of Calculated 19 F NMR Shielding Constants with Experimental 19 F NMR Shifts

2018 ◽  
Vol 2018 (27-28) ◽  
pp. 3875-3877
Author(s):  
Kateřina Kučnirová ◽  
Ondřej Šimůnek ◽  
Markéta Rybáčková ◽  
Jaroslav Kvíčala
Keyword(s):  
Nmr Spectroscopy ◽  
Structural Assignment ◽  
Shielding Constants ◽  
19 F Nmr

Effect of 1,10-phenanthroline aromaticity in carboxylic acids:1H NMR spectroscopy, GIAO calculations and thermodynamic properties

2016 ◽  
Vol 1118 ◽  
pp. 279-287 ◽  
Author(s):  
Camila M.B. Machado ◽  
Vanessa F.C. Santos ◽  
Marcia K.D.L. Belarmino ◽  
José A.A. França ◽  
Gustavo L.C. Moura ◽  
...  
Keyword(s):  
Nmr Spectroscopy ◽  
Thermodynamic Properties ◽  
Carboxylic Acids ◽  
1H Nmr ◽  
1H Nmr Spectroscopy ◽  
Giao Calculations

Structural Assignment of Fluorocyclobutenes by 19 F NMR Spectroscopy - Comparison of Calculated 19 F NMR Shielding Constants with Experimental 19 F NMR Shifts

2018 ◽  
Vol 2018 (27-28) ◽  
pp. 3867-3874 ◽  
Author(s):  
Kateřina Kučnirová ◽  
Ondřej Šimůnek ◽  
Markéta Rybáčková ◽  
Jaroslav Kvíčala
Keyword(s):  
Nmr Spectroscopy ◽  
Structural Assignment ◽  
Shielding Constants ◽  
19 F Nmr

Deconvolution of fast exchange equilibrium states in NMR spectroscopy using virtual reference standards and probability theory

2020 ◽  
Vol 18 (35) ◽  
pp. 6927-6934
Author(s):  
Xiaozhou Ji ◽  
Nina C. Gonnella ◽  
Dongyue Xin
Keyword(s):  
Probability Theory ◽  
Nmr Spectroscopy ◽  
Reference Standards ◽  
Equilibrium States ◽  
Accurate Prediction ◽  
Exchange Equilibrium ◽  
Virtual Reference ◽  
Fast Exchange ◽  
Giao Calculations

DFT–GIAO calculations combined with probability theory enable accurate prediction of fast exchange equilibrium states based on one experimental NMR dataset.

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