Infrared polarized spectra of potassium hydrogen bis(dibromoacetate) single crystal with a very strong hydrogen bond

1986 ◽  
Vol 42 (5) ◽  
pp. 641-648 ◽  
Author(s):  
V. Videnova-Adrabińska ◽  
J. Baran ◽  
H. Ratajczak
Keyword(s):  
Hydrogen Bond ◽  
Single Crystal ◽  
Strong Hydrogen Bond ◽  
Potassium Hydrogen

Infrared polarized spectra of KH(Cl3CCOO)2 single crystal with a very strong hydrogen bond

1986 ◽  
Vol 145 (1-2) ◽  
pp. 33-43 ◽  
Author(s):  
V. Videnova-Adrabińska ◽  
J. Baran ◽  
H. Ratajczak
Keyword(s):  
Hydrogen Bond ◽  
Single Crystal ◽  
Strong Hydrogen Bond

Infrared and Raman polarized spectra of ammonium hydrogen bis(trichloroacetate) single crystal

1985 ◽  
Vol 63 (12) ◽  
pp. 3597-3604 ◽  
Author(s):  
Veneta Videnova-Adrabinska ◽  
Jan Baran ◽  
Henryk Ratajczak ◽  
William J. Orville-Thomas
Keyword(s):  
Hydrogen Bond ◽  
Single Crystal ◽  
Plane Deformation ◽  
Potential Energy Function ◽  
Strong Hydrogen Bond ◽  
Site Symmetry ◽  
Infrared And Raman Spectra ◽  
Out Of Plane ◽  
Ammonium Hydrogen ◽  
Stretching Vibration

The polarized infrared and Raman spectra of ammonium hydrogen bis(trichloroacetate) single crystal have been investigated in the 4000–350 cm−1 and 4000–10 cm−1 range, respectively. The infrared spectra have been measured at room and low temperatures. An assignment of the bands in terms of approximate type of motion is given. The asymmetric stretching vibration, vaOHO, of the strong hydrogen bond gives rise to a very broad infrared absorption, with a maximum around 800 ± 50 cm−1, which is polarized strictly along a tetragonal Z(c) direction of this crystal. For this vibration a correlation field (Davydov or factor group) splitting is not observed. The out-of-plane deformation vibration, γOHO, obeys selection rules for the C2 site symmetry group. This result and also an interpretation of the vC=O vibration strongly suggest that a potential energy function of the strong hydrogen bond has a single symmetric minimum.

Effect of cationic substitution on the double-well hydrogen-bond potential in [K1−x(NH4)x]3H(SO4)2proton conductors: a single-crystal neutron diffraction study

2017 ◽  
Vol 73 (5) ◽  
pp. 863-867 ◽  
Author(s):  
R. R. Choudhury ◽  
R. Chitra ◽  
E. V. Selezneva ◽  
I. P. Makarova
Keyword(s):  
Hydrogen Bond ◽  
Neutron Diffraction ◽  
Single Crystal ◽  
Neutron Diffraction Study ◽  
Optical Measurements ◽  
Strong Hydrogen Bond ◽  
Hydrogen Bond Interactions ◽  
Superionic Phase Transition ◽  
The Difference ◽  
Kinetics Of

The structure of the mixed crystal [K1−x(NH4)x]3H(SO4)2as obtained from single-crystal neutron diffraction is compared with the previously reported room-temperature neutron structure of crystalline K3H(SO4)2. The two structures are very similar, as indicated by the high value of their isostructurality index (94.8%). It was found that the replacement of even a small amount (3%) of K+with NH4+has a significant influence on the short strong hydrogen bond connecting the two SO42−ions. Earlier optical measurements had revealed that the kinetics of the superionic transition in the solid solution [K1−x(NH4)x]3H(SO4)2are much faster than in K3H(SO4)2; this reported difference in the kinetics of the superionic phase transition in this class of crystal is explained on the basis of the difference in strength of the hydrogen-bond interactions in the two structures.

Hydrogen bonds in N-(3-chloro-2-benzo[b]thienocarbonyl)- and N-(2-benzo[b]thienocarbonyl)-N'-monosubstituted thioureas

1987 ◽  
Vol 52 (11) ◽  
pp. 2673-2679 ◽  
Author(s):  
Oľga Hritzová ◽  
Peter Kutschy ◽  
Ján Imrich ◽  
Thomas Schöffmann
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Strong Hydrogen Bond ◽  
Cyclic Form ◽  
Thiourea Derivatives

N-(3-Chloro-2-benzo[b]thienocarbonyl)-N'-monosubstituted thiourea derivatives undergo photocyclizations with lower yields than those obtained from analogous N',N'-disubstituted derivatives. This decreased reactivity is caused by the existence of a six-membered cyclic form with the very strong hydrogen bond NH···O=C. The possibility of formation of various conformers has been found with N-(2-benzo[b]thienocarbonyl)-N'-monosubstituted thiourea derivatives as a consequence of the rotation around the C(2)-C(O) connecting line.

Crystal structure of tamsulosin hydrochloride, C20H29N2O5SCl

2021 ◽  
pp. 1-7
Author(s):  
Nilan V. Patel ◽  
Joseph T. Golab ◽  
James A. Kaduk ◽  
Amy M. Gindhart ◽  
Thomas N. Blanton
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Hydrogen Atom ◽  
Powder Diffraction ◽  
Density Functional ◽  
Carbon Chain ◽  
Strong Hydrogen Bond ◽  
Powder Diffraction File ◽  
Ether Oxygen ◽  
Sulfonamide Group

The crystal structure of tamsulosin hydrochloride has been solved and refined using synchrotron X-ray powder diffraction data and optimized using density functional techniques. Tamsulosin hydrochloride crystallizes in space group P21 (#4) with a = 7.62988(2), b = 9.27652(2), c = 31.84996(12) Å, β = 93.2221(2)°, V = 2250.734(7) Å3, and Z = 4. In the crystal structure, two arene rings are connected by a carbon chain oriented roughly parallel to the c-axis. The crystal structure is characterized by two slabs of tamsulosin hydrochloride molecules perpendicular to the c-axis. As expected, each of the hydrogens on the protonated nitrogen atoms makes a strong hydrogen bond to one of the chloride anions. The result is to link the cations and anions into columns along the b-axis. One hydrogen atom of each sulfonamide group also makes a hydrogen bond to a chloride anion. The other hydrogen atom of each sulfonamide group forms bifurcated hydrogen bonds to two ether oxygen atoms. The powder pattern is included in the Powder Diffraction File™ as entry 00-065-1415.

Vibrational Signature of Dynamic Coupling of a Strong Hydrogen Bond

2021 ◽  
Vol 12 (9) ◽  
pp. 2259-2265
Author(s):  
Shukang Jiang ◽  
Mingzhi Su ◽  
Shuo Yang ◽  
Chong Wang ◽  
Qian-Rui Huang ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Strong Hydrogen Bond ◽  
Dynamic Coupling

Crystal structure of ziprasidone hydrochloride monohydrate, C21H22Cl2N4OS(H2O)

2015 ◽  
Vol 30 (3) ◽  
pp. 192-198
Author(s):  
James A. Kaduk ◽  
Kai Zhong ◽  
Amy M. Gindhart ◽  
Thomas N. Blanton
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Powder Diffraction ◽  
Density Functional ◽  
Minimum Energy ◽  
Strong Hydrogen Bond ◽  
Powder Diffraction File ◽  
X Ray ◽  
Hydrochloride Monohydrate ◽  
Positively Charged

The crystal structure of ziprasidone hydrochloride monohydrate has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Ziprasidone hydrochloride monohydrate crystallizes in space group P-1 (#2) with a = 7.250 10(3), b = 10.986 66(8), c = 14.071 87(14) Å, α = 83.4310(4), β = 80.5931(6), γ = 87.1437(6)°, V = 1098.00(1) Å3, and Z = 2. The ziprasidone conformation in the solid state is very close to the minimum energy conformation. The positively-charged nitrogen in the ziprasidone makes a strong hydrogen bond with the chloride anion. The water molecule makes two weaker bonds to the chloride, and acts as an acceptor in an N–H⋯O hydrogen bond. The powder pattern is included in the Powder Diffraction File™ as entry 00-064-1492.

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