Nuclear quadrupole resonance supported by periodic quantum calculations: a sensitive tool for precise structural characterization of short hydrogen bonds

2020 ◽  
Vol 22 (47) ◽  
pp. 27681-27689
Author(s):  
Jernej Stare ◽  
Anton Gradišek ◽  
Janez Seliger
Keyword(s):  
Hydrogen Bonds ◽  
Nuclear Quadrupole Resonance ◽  
Structural Characterization ◽  
Resonance Spectroscopy ◽  
Combined Use ◽  
Quadrupole Resonance ◽  
Nuclear Quadrupole ◽  
Periodic Dft Calculations ◽  
Short Hydrogen Bonds

A combined use of nuclear quadrupole resonance spectroscopy and periodic DFT calculations delivers accurate structural characterization of short hydrogen bonds, in particular the precise location of the proton.

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