Simultaneous determination of the lithium-6 nuclear quadrupolar coupling constant and chemical shift anisotropy in monomeric tri(isopropyl)phenyllithium

1996 ◽  
Vol 261 (6) ◽  
pp. 665-669 ◽  
Author(s):  
Glenn H. Penner
Keyword(s):  
Chemical Shift ◽  
Simultaneous Determination ◽  
Chemical Shift Anisotropy ◽  
Coupling Constant ◽  
Quadrupolar Coupling Constant ◽  
Quadrupolar Coupling

scholarly journals A multinuclear NMR and quantum chemical study of solid trimethylammonium chloride

2011 ◽  
Vol 89 (9) ◽  
pp. 1036-1046 ◽  
Author(s):  
Glenn H. Penner ◽  
Renee Webber ◽  
Luke A. O’Dell
Keyword(s):  
Chemical Shift ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Spectroscopic Techniques ◽  
Trimethylammonium Chloride ◽  
Coupling Constant ◽  
High Hydrogen ◽  
Quadrupolar Coupling Constant ◽  
Quadrupolar Coupling ◽  
Hydrogen Position

The solid salt, trimethylammonium chloride (TMAC), is investigated by a combination of NMR spectroscopic techniques and quantum chemical calculations. Chemical shift and nuclear quadrupolar interaction parameters have been measured for 35Cl, 1H/2H, and 15N/14N. These parameters have also been calculated as a function of the hydrogen position in the N···H···Cl fragment. Overall, the measured parameters are consistent with a structure in which the hydrogen is completely transferred to the nitrogen (i.e., N–H···Cl). The high hydrogen chemical shift (10.9 ppm by 2H CP/MAS) and relatively small deuterium quadrupolar coupling constant (127 kHz) indicate a moderately strong N–H···Cl hydrogen bond. A pronounced deuterium isotope effect on the 35Cl quadrupolar coupling constant is observed.

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