ChemInform Abstract: Simultaneous Presence of (Si3O10)8-and (Si2O7)6-Groups in New Synthetic Mixed Sorosilicates: BaY4(Si2O7)(Si3O10) and Isotypic Compounds, Studied by Single-Crystal X-Ray Diffraction, Raman Spectroscopy and DFT Calculations.

ChemInform ◽  
2013 ◽  
Vol 45 (2) ◽  
pp. no-no
Author(s):  
Maria Wierzbicka-Wieczorek ◽  
Daniel M. Toebbens ◽  
Uwe Kolitsch ◽  
Ekkehart Tillmanns
Keyword(s):  
Raman Spectroscopy ◽  
Dft Calculations ◽  
Single Crystal ◽  
Simultaneous Presence ◽  
X Ray Diffraction ◽  
X Ray

Refinement of the layered titanosilicate AM-1 from single-crystal X-ray diffraction data

2007 ◽  
Vol 63 (11) ◽  
pp. i186-i186 ◽  
Author(s):  
Stanislav Ferdov ◽  
Uwe Kolitsch ◽  
Christian Lengauer ◽  
Ekkehart Tillmanns ◽  
Zhi Lin ◽  
...  
Keyword(s):  
Raman Spectroscopy ◽  
Hydrogen Bonding ◽  
Single Crystal ◽  
Single Crystals ◽  
Diffraction Data ◽  
X Ray Diffraction ◽  
X Ray ◽  
First Time ◽  
Ir And Raman ◽  
Bonding Scheme

The structure of the layered noncentrosymmetric titanosilicate AM-1 (also known as JDF-L1, disodium titanium tetrasilicate dihydrate), Na4Ti2Si8O22·4H2O, grown as small single crystals without the use of organics, has been refined from single-crystal X-ray diffraction data. The H atom has been located for the first time, and the hydrogen-bonding scheme is also characterized by IR and Raman spectroscopy. All atoms are in general positions except for the Na, the Ti, one Ti-bound O, one Si-bound O and the water O atoms (site symmetries 2, 4, 4, 2 and 2, respectively).

Study by X-ray diffraction and Raman spectroscopy of a Dy@C $_{\mathsf{82}}$ single crystal

2003 ◽  
Vol 35 (3) ◽  
pp. 371-375 ◽  
Author(s):  
T. W�gberg ◽  
P. Launois ◽  
R. Moret ◽  
H. J. Huang ◽  
S. H. Yang ◽  
...  
Keyword(s):  
Raman Spectroscopy ◽  
Single Crystal ◽  
X Ray Diffraction ◽  
X Ray

Chemistry through cocrystals: pressure-induced polymerization of C2H2·C6H6to an extended crystalline hydrocarbon

2018 ◽  
Vol 20 (10) ◽  
pp. 7282-7294 ◽  
Author(s):  
Matthew D. Ward ◽  
Haw-Tyng Huang ◽  
Li Zhu ◽  
Arani Biswas ◽  
Dmitry Popov ◽  
...  
Keyword(s):  
Raman Spectroscopy ◽  
Single Crystal ◽  
Diamond Anvil Cell ◽  
X Ray Diffraction ◽  
X Ray ◽  
Diamond Anvil

The 1 : 1 acetylene–benzene cocrystal, C2H2·C6H6, was synthesized under pressure in a diamond anvil cell (DAC) and its evolution under pressure was studied with single-crystal X-ray diffraction and Raman spectroscopy.

Light-induced molecular change in HgI2{middle dot}As4S4: Evidence by single-crystal X-ray diffraction and Raman spectroscopy

2011 ◽  
Vol 96 (4) ◽  
pp. 646-653 ◽  
Author(s):  
P. Bonazzi ◽  
L. Bindi ◽  
M. Muniz-Miranda ◽  
L. Chelazzi ◽  
T. Rodl ◽  
...  
Keyword(s):  
Raman Spectroscopy ◽  
Single Crystal ◽  
X Ray Diffraction ◽  
X Ray ◽  
Molecular Change

scholarly journals [HMIM][Br9]: a Room-temperature Ionic Liquid Based on a Polybromide Anion

2013 ◽  
Vol 68 (10) ◽  
pp. 1103-1107 ◽  
Author(s):  
Heike Haller ◽  
Michael Hog ◽  
Franziska Scholz ◽  
Harald Scherer ◽  
Ingo Krossing ◽  
...  
Keyword(s):  
Electrical Conductivity ◽  
Raman Spectroscopy ◽  
Ionic Liquid ◽  
Nmr Spectroscopy ◽  
Single Crystal ◽  
Room Temperature ◽  
High Electrical Conductivity ◽  
Conductivity Measurements ◽  
X Ray Diffraction ◽  
X Ray

[HMIM][Br9] ([HMIM]=1-hexyl-3-methylimidazolium) has been investigated by Raman spectroscopy, single-crystal X-ray diffraction and NMR spectroscopy. Conductivity measurements show a high electrical conductivity like other polybromides.

scholarly journals Synthesis, Crystal Structure, and DFT Calculations of 1,3-Diisobutyl Thiourea

2015 ◽  
Vol 2015 ◽  
pp. 1-5 ◽  
Author(s):  
Ataf A. Altaf ◽  
Adnan Shahzad ◽  
Zarif Gul ◽  
Sher A. Khan ◽  
Amin Badshah ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Dft Calculations ◽  
Single Crystal ◽  
Crystal Packing ◽  
X Ray Diffraction ◽  
X Ray ◽  
Cell Dimensions ◽  
Unit Cell Dimensions ◽  
Model Support

1,3-Diisobutyl thiourea was synthesized and characterized by single crystal X-ray diffraction. It gives a monoclinic (α=γ= 90 andβ  ≠90) structure with the space group P21/c. The unit cell dimensions area= 11.5131 (4) Å,b= 9.2355 (3) Å,c= 11.3093 (5) Å,α= 90°,β= 99.569° (2),γ= 90°,V= 1185.78 (8) Å3, andZ= 4. The crystal packing is stabilized by intermolecular (N–H⋯S) hydrogen bonding in the molecules. The optimized geometry and Mullikan's charges of the said molecule calculated with the help of DFT using B3LYP-6-311G model support the crystal structure.

Effect of pressure on crystalline L- and DL-serine: revisited by a combined single-crystal X-ray diffraction at a laboratory source and polarized Raman spectroscopy study

2012 ◽  
Vol 68 (3) ◽  
pp. 275-286 ◽  
Author(s):  
Boris A. Zakharov ◽  
Boris A. Kolesov ◽  
Elena V. Boldyreva
Keyword(s):  
Raman Spectroscopy ◽  
Hydrogen Bonds ◽  
Single Crystal ◽  
X Ray Diffraction ◽  
X Ray ◽  
Effect Of Pressure ◽  
Laboratory Source ◽  
Compression Mechanism ◽  
Polarized Raman Spectroscopy ◽  
Polarized Raman

Information on the effect of pressure on hydrogen bonds, which could be derived from single-crystal X-ray diffraction at a laboratory source and polarized Raman spectroscopy, has been compared. L-Serine and DL-serine were selected for this case study. The role of hydrogen bonds in pressure-induced phase transitions in the first system and in the structural stability of the second one are discussed. Non-monotonic distortion of selected hydrogen bonds in the pressure range below ∼ 1–2 GPa, a change in the compression mechanism at ∼ 2–3 GPa, and the evidence of formation of bifurcated N—H...O hydrogen bonds in DL-serine at ∼ 3–4 GPa are considered.

Dimerization of indenocorannulene radicals: imposing stability through increasing strain and curvature

2020 ◽  
Vol 7 (22) ◽  
pp. 3591-3598 ◽  
Author(s):  
Andrey Yu. Rogachev ◽  
Yikun Zhu ◽  
Zheng Zhou ◽  
Shuyang Liu ◽  
Zheng Wei ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Single Crystal ◽  
X Ray Diffraction ◽  
X Ray ◽  
Vis Spectroscopy ◽  
Electron Reduction

One-electron reduction of bowl-shaped indenocorannulene affords a new stable dimeric dianion, as confirmed by single-crystal X-ray diffraction, NMR and UV-vis spectroscopy, and DFT calculations.

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