Investigation of nuclear quantum effect on the hydrogen bonds of ammonium dihydrogen phosphate using single-crystal neutron diffraction and theoretical modelling

Pramana ◽  
2018 ◽  
Vol 91 (4) ◽  
Author(s):  
Rajul Ranjan Choudhury ◽  
R Chitra
Keyword(s):  
Hydrogen Bonds ◽  
Neutron Diffraction ◽  
Single Crystal ◽  
Quantum Effect ◽  
Theoretical Modelling ◽  
Dihydrogen Phosphate ◽  
Ammonium Dihydrogen Phosphate

Thiourea-doped ammonium dihydrogen phosphate: A single crystal neutron diffraction investigation

Pramana ◽  
2008 ◽  
Vol 71 (5) ◽  
pp. 905-910 ◽  
Author(s):  
A. Jayarama ◽  
M. R. Suresh Kumar ◽  
S. M. Dharmaprakash ◽  
R. Chitra ◽  
R. R. Choudhury
Keyword(s):  
Neutron Diffraction ◽  
Single Crystal ◽  
Dihydrogen Phosphate ◽  
Ammonium Dihydrogen Phosphate

Variable-temperature neutron diffraction studies of the short, strong N...O hydrogen bonds in the 1:2 co-crystal of benzene-1,2,4,5-tetracarboxylic acid and 4,4'-bipyridyl

2003 ◽  
Vol 59 (6) ◽  
pp. 794-801 ◽  
Author(s):  
John A. Cowan ◽  
Judith A. K. Howard ◽  
Garry J. McIntyre ◽  
Samuel M.-F. Lo ◽  
Ian D. Williams
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Neutron Diffraction ◽  
Single Crystal ◽  
Variable Temperature ◽  
Intermediate Position ◽  
The Other ◽  
Tetracarboxylic Acid ◽  
Other Hand

The 1:2 adduct of benzene-1,2,4,5-tetracarboxylic acid and 4,4′-bipyridyl at 100 K has been studied by single-crystal neutron diffraction at 20, 200 and 296 K. The structure contains two short, strong N...O hydrogen bonds: one O—H...N hydrogen bond [O...N 2.6104 (17) Å at 20 K] and one short N—H...O hydrogen bond [N...O 2.5220 (17) Å at 20 K]. The N—H distance in the N—H...O hydrogen bond changes from 1.207 (3) Å at 20 K to 1.302 (4) Å at 296 K and the N...O distance increases to 2.5315 (16) Å at 296 K. At 200 K the H atom lies in an intermediate position 1.251 (6) Å from the N atom with an N...O separation of 2.520 (4) Å. The O—H...N hydrogen bond, on the other hand, does not change with temperature.

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