Hydrogen bonding in diols and binary diol-water systems investigated using DFT methods. II. Calculated infrared OH-stretch frequencies, force constants, and NMR chemical shifts correlate with hydrogen bond geometry and electron density topology. A reevaluation of geometrical criteria for hydrogen bonding

2003 ◽  
Vol 24 (9) ◽  
pp. 1120-1131 ◽  
Author(s):  
Roger A. Klein
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Electron Density ◽  
Chemical Shifts ◽  
Water Systems ◽  
Force Constants ◽  
Electron Density Topology ◽  
Dft Methods ◽  
Density Topology ◽  
Nmr Chemical Shifts

scholarly journals Halogen Bond of Halonium Ions: Benchmarking DFT Methods for the Description of NMR Chemical Shifts

2020 ◽  
Vol 16 (12) ◽  
pp. 7690-7701
Author(s):  
Daniel Sethio ◽  
Gerardo Raggi ◽  
Roland Lindh ◽  
Máté Erdélyi
Keyword(s):  
Halogen Bond ◽  
Chemical Shifts ◽  
Dft Methods ◽  
Nmr Chemical Shifts

Origin of the 29Si NMR chemical shift in R3Si–X and relationship to the formation of silylium (R3Si+) ions

2020 ◽  
Vol 49 (45) ◽  
pp. 16453-16463 ◽  
Author(s):  
Winn Huynh ◽  
Matthew P. Conley
Keyword(s):  
Chemical Shift ◽  
Chemical Shifts ◽  
29Si Nmr ◽  
Surface Oxygen ◽  
Nmr Chemical Shift ◽  
Dft Methods ◽  
Nmr Chemical Shifts

The origin in deshielding of 29Si NMR chemical shifts in R3Si–X, where X = H, OMe, Cl, OTf, [CH6B11X6], toluene, and OX (OX = surface oxygen), as well as iPr3Si+ and Mes3Si+ were studied using DFT methods.

The Substituent Effect. V. NMR Chemical Shifts of Hydrogen-bonding Hydroxyl Proton of Phenols in DMSO

1975 ◽  
Vol 48 (7) ◽  
pp. 2127-2133 ◽  
Author(s):  
Mizue Fujio ◽  
Masaaki Mishima ◽  
Yuho Tsuno ◽  
Yasuhide Yukawa ◽  
Yoshio Takai
Keyword(s):  
Hydrogen Bonding ◽  
Substituent Effect ◽  
Chemical Shifts ◽  
Hydroxyl Proton ◽  
Nmr Chemical Shifts
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