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X-ray Structural Investigation on (NH4)3 H(SO4)2 Single Crystal: Nature of H-bonds

http://hdl.handle.net/20.500.12678/0000002373
b4908611-b51d-45c0-b493-d406aee611d0
02db27b0-eff0-48cd-bb72-1468334fa771
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X-ray X-ray structural investigation on (NH4)3H(SO4)2 single crystal nature of H-bonds.pdf (1784 Kb)
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Journal article
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Title
Title X-ray Structural Investigation on (NH4)3 H(SO4)2 Single Crystal: Nature of H-bonds
Language en
Publication date 2007
Authors
T.M. Win
K.L. Thwe
Pho Kaung
Gautham, N.
Bajpai, P.K.
Description
Precise X-ray structural analysis on the single crystal of Triammonium Hydrogen Disulphate (NH4)3H (SO4)2 was carried out to study the structural details and the hydrogen bond (H-bond) character. The structural data so obtained are compared with other isomorphous crystals reported earlier. Room
temperature lattice parameters observed are: a= 15.431(3) Å, b = 5.863(4) Å, c = 10.156(2) Å, β = 101.86(3)° and space group is C2/c with Z = 4. Neighbouring sulphate S042 ions are linked together in pairs by a H-bond, O·H···O with Ro-o distance 2.549 A that is slightly larger than the critical H-bond distance showing that the H-bonds are weak. The positions of H-atoms could not be located directly from the structure refinement. However, the Fourier map used to obtain distortion in the electron density distribution around O1 atom shows the H-bond formation. The structural distortion calculated from point charge model using the positional parameters of Sand O atoms reveals that the tetrahedral SO24- is mainly distorted along x-y plane. The statistical disorder or dynamical tunnelling effect in H-atoms could not be identified as the electron density distortion around H-bond is not sufficient to provide double minimum peak.
Keywords
(NH4)3H (SO4)2 Zero-dimensional hydrogen-bonded crystal
Identifier https://uyr.uy.edu.mm/handle/123456789/521
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Anamaya
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