Quasirelativistic study of125Te nuclear magnetic shielding constants and chemical shifts

2001 ◽  
Vol 22 (13) ◽  
pp. 1502-1508 ◽  
Author(s):  
Masahiko Hada ◽  
Jian Wan ◽  
Ryoichi Fukuda ◽  
Hiroshi Nakatsuji
Keyword(s):  
Chemical Shifts ◽  
Magnetic Shielding ◽  
Shielding Constants ◽  
Nuclear Magnetic

scholarly journals Spatial Contributions to 1H NMR Chemical Shifts of Free-Base Porphyrinoids

Chemistry ◽  
2021 ◽  
Vol 3 (3) ◽  
pp. 1005-1021
Author(s):  
Heike Fliegl ◽  
Maria Dimitrova ◽  
Raphael J. F. Berger ◽  
Dage Sundholm
Keyword(s):  
Current Density ◽  
Visual Inspection ◽  
Ring Current ◽  
Chemical Shifts ◽  
Magnetic Shielding ◽  
Free Base ◽  
Nmr Chemical Shifts ◽  
1H Nuclear Magnetic Resonance ◽  
Shielding Constants ◽  
Nuclear Magnetic

A recently developed methodology for calculating, analyzing, and visualizing nuclear magnetic shielding densities is used for studying spatial contributions including ring-current contributions to 1H nuclear magnetic resonance (NMR) chemical shifts of aromatic and anti-aromatic free-base porphyrinoids. Our approach allows a visual inspection of the spatial origin of the positive (shielding) and negative (deshielding) contributions to the nuclear magnetic shielding constants. Diatropic and paratropic current-density fluxes yield both shielding and deshielding contributions implying that not merely the tropicity of the current density determines whether the contribution has a shielding or deshielding character. Instead the shielding or deshielding contribution is determined by the direction of the current-density flux with respect to the studied nucleus.

Nuclear magnetic shielding constants of liquid water: Insights from hybrid quantum mechanics/molecular mechanics models

2007 ◽  
Vol 126 (3) ◽  
pp. 034510 ◽  
Author(s):  
Jacob Kongsted ◽  
Christian B. Nielsen ◽  
Kurt V. Mikkelsen ◽  
Ove Christiansen ◽  
Kenneth Ruud
Keyword(s):  
Quantum Mechanics ◽  
Molecular Mechanics ◽  
Liquid Water ◽  
Magnetic Shielding ◽  
Shielding Constants ◽  
Nuclear Magnetic
Sign in / Sign up

Export Citation Format

Share Document