scholarly journals Packing Rearrangements in 4-Hydroxycyanobenzene Under Pressure

Molecules ◽  
2019 ◽  
Vol 24 (9) ◽  
pp. 1759 ◽  
Author(s):  
Ines E. Collings ◽  
Michael Hanfland
Keyword(s):  
High Pressure ◽  
Hydrogen Bonding ◽  
Phase Transitions ◽  
X Ray Diffraction ◽  
Two Phase ◽  
Face To Face ◽  
Π Interactions ◽  
High Pressure Studies ◽  
Benzene Rings ◽  
Semiconductor Properties

4-hydroxycyanobenzene (4HCB) is a dipolar molecule formed of an aromatic substituted benzene ring with the CN and OH functional groups at the 1 and 4 positions. In the crystalline state, it forms spiral chains via hydrogen bonding, which pack together through π − π interactions. The direct stacking of benzene rings down the a- and b-axes and its π − π interactions throughout the structure gives rise to its semiconductor properties. Here, high-pressure studies are conducted on 4HCB in order to investigate how the packing and intermolecular interactions, related to its semiconductor properties, are affected. High-pressure single-crystal X-ray diffraction was performed with helium and neon as the pressure-transmitting mediums up to 26 and 15 GPa, respectively. The pressure-dependent behaviour of 4HCB in He was dominated by the insertion of He into the structure after 2.4 GPa, giving rise to two phase transitions, and alterations in the π − π interactions above 4 GPa. 4HCB compressed in Ne displayed two phase transitions associated with changes in the orientation of the 4HCB molecules, giving rise to twice as many face-to-face packing of the benzene rings down the b-axis, which could allow for greater charge mobility. In the He loading, the hydrogen bonding interactions steadily decrease without any large deviations, while in the Ne loading, the change in 4HCB orientation causes an increase in the hydrogen bonding interaction distance. Our study highlights how the molecular packing and π − π interactions evolve with pressure as well as with He insertion.

On the nature of the phase transitions of aluminosilicate perrhenate sodalite

2020 ◽  
Vol 235 (6-7) ◽  
pp. 213-223
Author(s):  
Hilke Petersen ◽  
Lars Robben ◽  
Thorsten M. Gesing
Keyword(s):  
Raman Spectroscopy ◽  
Phase Transitions ◽  
Decomposition Temperature ◽  
Second Phase ◽  
Structure Property ◽  
X Ray Diffraction ◽  
Temperature Dependent ◽  
Two Phase ◽  
Structure Property Relationships ◽  
Heat Capacity Measurements

AbstractThe temperature-dependent structure-property relationships of the aluminosilicate perrhenate sodalite |Na8(ReO4)2|[AlSiO4]6 (ReO4-SOD) were analysed via powder X-ray diffraction (PXRD), Raman spectroscopy and heat capacity measurements. ReO4-SOD shows two phase transitions in the investigated temperature range (13 K < T < 1480 K). The first one at 218.6(1) K is correlated to the transition of dynamically ordered $P\overline{4}3n$ (> 218.6(1 K) to a statically disordered (<218.6(1) K) SOD template in $P\overline{4}3n$. The loss of the dynamics of the template anion during cooling causes an increase of disorder, indicated by an unusual intensity decrease of the 011-reflection and an increase of the Re-O2 bond length with decreasing temperature. Additionally, Raman spectroscopy shows a distortion of the ReO4 anion. Upon heating the thermal expansion of the sodalite cage originated in the tilt-mechanism causes the second phase transition at 442(1) K resulting in a symmetry-increase from $P\overline{4}3n$ to $Pm\overline{3}n$, the structure with the sodalites full framework expansion. Noteworthy is the high decomposition temperature of 1320(10) K.

PHASE TRANSITION IN LAYERED PEROVSKITE LIKE MANGANATE Ca3Mn2O7 UNDER HIGH PRESSURE

2001 ◽  
Vol 15 (18) ◽  
pp. 2491-2497 ◽  
Author(s):  
J. L. ZHU ◽  
L. C. CHEN ◽  
R. C. YU ◽  
F. Y. LI ◽  
J. LIU ◽  
...  
Keyword(s):  
Crystal Structure ◽  
High Pressure ◽  
Diamond Anvil Cell ◽  
The Other ◽  
Layered Perovskite ◽  
X Ray Diffraction ◽  
Two Phase ◽  
X Ray ◽  
Diamond Anvil

In situ high pressure energy dispersive X-ray diffraction measurements on layered perovskite-like manganate Ca 3 Mn 2 O 7 under pressures up to 35 GPa have been performed by using diamond anvil cell with synchrotron radiation. The results show that the structure of layered perovskite-like manganate Ca 3 Mn 2 O 7 is unstable under pressure due to the easy compression of NaCl-type blocks. The structure of Ca 3 Mn 2 O 7 underwent two phase transitions under pressures in the range of 0~35 GPa. One was at about 1.3 GPa with the crystal structure changing from tetragonal to orthorhombic. The other was at about 9.5 GPa with the crystal structure changing from orthorhombic back to another tetragonal.

High pressure studies of Ni3[(C2H5N5)6(H2O)6](NO3)6·1.5H2O by Raman scattering, IR absorption, and synchrotron X-ray diffraction

RSC Advances ◽  
2016 ◽  
Vol 6 (69) ◽  
pp. 65031-65037 ◽  
Author(s):  
Junru Jiang ◽  
Jianguo Zhang ◽  
Peifen Zhu ◽  
Jianfu Li ◽  
Xiaoli Wang ◽  
...  
Keyword(s):  
Molecular Structure ◽  
High Pressure ◽  
Raman Scattering ◽  
Ir Absorption ◽  
X Ray Diffraction ◽  
X Ray ◽  
High Pressure Studies

Molecular structure (a) and packing diagram (b) of 1. The green, grey, blue, red, and white spheres denote Ni, C, N, O, and H atoms, respectively.

Phase transitions in ReO3studied by high-pressure X-ray diffraction

2000 ◽  
Vol 33 (2) ◽  
pp. 279-284 ◽  
Author(s):  
J.-E. Jørgensen ◽  
J. Staun Olsen ◽  
L. Gerward
Keyword(s):  
High Pressure ◽  
Phase Transitions ◽  
Powder Diffraction ◽  
Ambient Pressure ◽  
Rhombohedral Phase ◽  
X Ray Diffraction ◽  
X Ray ◽  
Oxygen Ions ◽  
Pressure Phase ◽  
Related Phase

ReO3has been studied at pressures up to 52 GPa by X-ray powder diffraction. The previously observed cubicIm3¯ high-pressure phase was shown to transform to a monoclinic MnF3-related phase at about 3 GPa. All patterns recorded above 12 GPa could be indexed on rhombohedral cells. The compressibility was observed to decrease abruptly at 38 GPa. It is therefore proposed that the oxygen ions are hexagonally close packed above this pressure, giving rise to two rhombohedral phases labelled I and II. The zero-pressure bulk moduliBoof the observed phases were determined and the rhombohedral phase II was found to have an extremely large value of 617 (10) GPa. It was found that ReO3transforms back to thePm3¯mphase found at ambient pressure.

Adsorption behaviour of a CdII–triazole MOF for butan-2-one in a single-crystal-to-single-crystal (SCSC) fashion: the role of hydrogen bonding and C—H...π interactions

2019 ◽  
Vol 75 (6) ◽  
pp. 806-811
Author(s):  
Jia Wang ◽  
Tianchao You ◽  
Teng Wang ◽  
Qikui Liu ◽  
Jianping Ma ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Single Crystal ◽  
Specific Binding ◽  
Supramolecular Interactions ◽  
Adsorption Behaviour ◽  
X Ray Diffraction ◽  
Guest Molecules ◽  
X Ray ◽  
Π Interactions ◽  
H Nmr

The adsorption behaviour of the CdII–MOF {[Cd(L)2(ClO4)2]·H2O (1), where L is 4-amino-3,5-bis[3-(pyridin-4-yl)phenyl]-1,2,4-triazole, for butan-2-one was investigated in a single-crystal-to-single-crystal (SCSC) fashion. A new host–guest system that encapsulated butan-2-one molecules, namely poly[[bis{μ3-4-amino-3,5-bis[3-(pyridin-4-yl)phenyl]-1,2,4-triazole}cadmium(II)] bis(perchlorate) butanone sesquisolvate], {[Cd(C24H18N6)2](ClO4)2·1.5C4H8O} n , denoted C4H8O@Cd-MOF (2), was obtained via an SCSC transformation. MOF 2 crystallizes in the tetragonal space group P43212. The specific binding sites for butan-2-one in the host were determined by single-crystal X-ray diffraction studies. N—H...O and C—H...O hydrogen-bonding interactions and C—H...π interactions between the framework, ClO4 − anions and guest molecules co-operatively bind 1.5 butan-2-one molecules within the channels. The adsorption behaviour was further evidenced by 1H NMR, IR, TGA and powder X-ray diffraction experiments, which are consistent with the single-crystal X-ray analysis. A 1H NMR experiment demonstrates that the supramolecular interactions between the framework, ClO4 − anions and guest molecules in MOF 2 lead to a high butan-2-one uptake in the channel.

High-Pressure Phase Transitions of Cubic Y 2 O 3 under High Pressures by In-situ Synchrotron X-Ray Diffraction

2019 ◽  
Vol 36 (4) ◽  
pp. 046103 ◽  
Author(s):  
Sheng Jiang ◽  
Jing Liu ◽  
Xiao-Dong Li ◽  
Yan-Chun Li ◽  
Shang-Ming He ◽  
...  
Keyword(s):  
High Pressure ◽  
Phase Transitions ◽  
High Pressures ◽  
High Pressure Phase ◽  
X Ray Diffraction ◽  
X Ray ◽  
Pressure Phase

scholarly journals Thermal evolution of the crystal structure and phase transitions of KNbO 3

2018 ◽  
Vol 5 (6) ◽  
pp. 180368 ◽  
Author(s):  
S. L. Skjærvø ◽  
K. Høydalsvik ◽  
A. B. Blichfeld ◽  
M.-A. Einarsrud ◽  
T. Grande
Keyword(s):  
Crystal Structure ◽  
Phase Transitions ◽  
Thermal Evolution ◽  
Dynamical Instability ◽  
X Ray Diffraction ◽  
Two Phase ◽  
X Ray ◽  
Cell Parameters ◽  
First Order ◽  
Heating And Cooling

The thermal evolution of the crystal structure and phase transitions of KNbO 3 were investigated by high-temperature powder X-ray diffraction and Rietveld refinement of the diffraction data. Two phase transitions from orthorhombic ( Amm 2) to tetragonal ( P 4 mm ) and from tetragonal to cubic ( P m 3 ¯ m ) were confirmed, both on heating and cooling. Both phase transitions are first order based on the observed hysteresis. The mixed displacive and order–disorder nature of the tetragonal to cubic transition is argued based on symmetry and apparent divergence of the atomic positions from pseudo-cubic values. The transition between the orthorhombic and tetragonal phase shows no temperature-dependence for atomic positions and only thermal expansion of the unit cell parameters and is thus discussed in relation to a lattice dynamical instability.

scholarly journals High-pressure polymorphism in l-threonine between ambient pressure and 22 GPa

CrystEngComm ◽  
2019 ◽  
Vol 21 (30) ◽  
pp. 4444-4456 ◽  
Author(s):  
Nico Giordano ◽  
Christine M. Beavers ◽  
Konstantin V. Kamenev ◽  
William G. Marshall ◽  
Stephen A. Moggach ◽  
...  
Keyword(s):  
High Pressure ◽  
Hydrogen Bonding ◽  
Phase Transitions ◽  
Amino Acid ◽  
Molecular Conformation ◽  
Ambient Pressure ◽  
Three Phase

The amino acid l-threonine undergoes three phase transitions between ambient pressure and 22.3 GPa which modify both hydrogen bonding and the molecular conformation.

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