Investigation of1H NMR Chemical Shifts of Organic Dye with Hydrogen Bonds and Ring Currents

2011 ◽  
Vol 115 (13) ◽  
pp. 2830-2836 ◽  
Author(s):  
Sung Soo Park ◽  
Yong Sun Won ◽  
Woojin Lee ◽  
Jae Hong Kim
Keyword(s):  
Hydrogen Bonds ◽  
Chemical Shifts ◽  
Organic Dye ◽  
Nmr Chemical Shifts ◽  
Ring Currents

Ring currents, NMR chemical shifts, and homoaromaticity: the homotropylium ion revisited

1984 ◽  
Vol 106 (20) ◽  
pp. 5974-5978 ◽  
Author(s):  
Ronald F. Childs ◽  
Michael J. McGlinchey ◽  
Aravamuthan Varadarajan
Keyword(s):  
Chemical Shifts ◽  
Nmr Chemical Shifts ◽  
Ring Currents

Geometries and Tautomerism of OHN Hydrogen Bonds in Aprotic Solution Probed by H/D Isotope Effects on13C NMR Chemical Shifts

2010 ◽  
Vol 114 (40) ◽  
pp. 10775-10782 ◽  
Author(s):  
Peter M. Tolstoy ◽  
Jing Guo ◽  
Benjamin Koeppe ◽  
Nikolai S. Golubev ◽  
Gleb S. Denisov ◽  
...  
Keyword(s):  
Hydrogen Bonds ◽  
Chemical Shifts ◽  
Isotope Effects ◽  
Nmr Chemical Shifts

Hydrogen/deuterium isotope effects on the 15N NMR chemical shifts and geometries of low-barrier hydrogen bonds in the solid state

1996 ◽  
Vol 378 (1) ◽  
pp. 11-16 ◽  
Author(s):  
Hans Benedict ◽  
Christoph Hoelger ◽  
Francisco Aguilar-Parrilla ◽  
Wolf-Peter Fehlhammer ◽  
Martin Wehlan ◽  
...  
Keyword(s):  
Solid State ◽  
Hydrogen Bonds ◽  
Chemical Shifts ◽  
Isotope Effects ◽  
15N Nmr ◽  
Nmr Chemical Shifts ◽  
Hydrogen Deuterium ◽  
Deuterium Isotope Effects ◽  
Low Barrier Hydrogen Bonds

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.

Refinement of labile hydrogen positions based on DFT calculations of 1H NMR chemical shifts: comparison with X-ray and neutron diffraction methods

2017 ◽  
Vol 15 (21) ◽  
pp. 4655-4666 ◽  
Author(s):  
Michael G. Siskos ◽  
M. Iqbal Choudhary ◽  
Ioannis P. Gerothanassis
Keyword(s):  
High Resolution ◽  
Hydrogen Bonds ◽  
Neutron Diffraction ◽  
Dft Calculations ◽  
Energy Minimization ◽  
Chemical Shifts ◽  
Labile Hydrogen ◽  
X Ray ◽  
Nmr Chemical Shifts ◽  
H Nmr

High resolution structures of hydrogen bonds: experimental (δexp) and GIAO calculated 1H NMR chemical shifts, δcalc, in combination with DFT energy minimization, are an excellent means for obtaining high resolution structures of labile protons.

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