Influence of pressure on molecular packing and photochemical properties in three chalcone analogs

2015 ◽  
Vol 230 (2) ◽  
Author(s):  
Julia Bąkowicz ◽  
Tomasz Galica ◽  
Ilona Turowska-Tyrk
Keyword(s):  
High Pressure ◽  
Free Space ◽  
Photochemical Reaction ◽  
Ambient Pressure ◽  
Molecular Packing ◽  
Mutual Orientation ◽  
Geometrical Parameters ◽  
Photochemical Properties

AbstractThe structures of 1-(4-methylphenyl)-3-(2-thienyl)prop-2-en-1-one, (I), 1-(5-bromo-2-hydroxyphenyl)-3-(2-furyl)prop-2-en-1-one, (II), and 1-(3-furyl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one, (III), were determined in ambient and high pressure conditions. The values of the intermolecular geometrical parameters describing possibilities of execution of [2+2] photodimerization were calculated and analysed. In the case of ambient pressure, for (I) they are close to the border valid for photoreactive compounds and for (II) and (III) they exclude the photochemical reaction in crystals. High pressure hardly changed the mutual orientation of adjacent molecules and largely the distance between them: in the case of (I), the distance was far below limits for compounds undergoing [2+2] photodimerization. The volume of free space was calculated for the studied compounds for different values of pressure and analysed in the context of possibilities of the [2+2] photodimerization.

A new high-pressure benzocaine polymorph — towards understanding the molecular aggregation in crystals of an important active pharmaceutical ingredient (API)

2020 ◽  
Vol 76 (1) ◽  
pp. 56-64 ◽  
Author(s):  
Ewa Patyk-Kaźmierczak ◽  
Michał Kaźmierczak
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Ambient Pressure ◽  
Active Pharmaceutical Ingredient ◽  
Molecular Packing ◽  
Molecular Aggregation ◽  
Pressure Release ◽  
Hydrogen Bonding Pattern

Benzocaine (BZC), an efficient and highly permeable anaesthetic and an active pharmaceutical ingredient of many commercially available drugs, was studied under high pressure up to 0.78 GPa. As a result, new BZC polymorph (IV) was discovered. The crystallization of polymorph (IV) can be initiated by heating crystals of polymorph (I) at a pressure of at least 0.45 GPa or by their compression to 0.60 GPa. However, no phase transition from polymorph (I) to (IV) was observed. Although polymorph (IV) exhibits the same main aggregation motif as in previously reported BZC polymorphs (I)–(III), i.e. a hydrogen-bonded ribbon, its molecular packing and hydrogen-bonding pattern differ considerably. The N—H...N hydrogen bonds joining parallel BZC ribbons in crystals at ambient pressure are eliminated in polymorph (IV), and BZC ribbons become positioned at an angle of about 80°. Unfortunately, crystals of polymorph (IV) were not preserved on pressure release, and depending on the decompression protocol they transformed into polymorph (II) or (I).

scholarly journals Study on the Phase Selection and Debye Temperature of Hyper-Peritectic Al-Ni Alloy under High Pressure

Metals ◽  
2021 ◽  
Vol 11 (1) ◽  
pp. 84
Author(s):  
Xiaohong Wang ◽  
Zhipeng Chen ◽  
Duo Dong ◽  
Dongdong Zhu ◽  
Hongwei Wang ◽  
...  
Keyword(s):  
High Pressure ◽  
Ambient Pressure ◽  
Competitive Growth ◽  
Phase Selection ◽  
Debye Temperatures ◽  
Ni Alloy ◽  
Temperature Heat ◽  
Low Temperature Heat Capacity ◽  
New Phase ◽  
Selection Of

The phase selection of hyper-peritectic Al-47wt.%Ni alloy solidified under different pressures was investigated. The results show that Al3Ni2 and Al3Ni phases coexist at ambient pressure, while another new phase α-Al exists simultaneously when solidified at high pressure. Based on the competitive growth theory of dendrite, a kinetic stabilization of metastable peritectic phases with respect to stable ones is predicted for different solidification pressures. It demonstrates that Al3Ni2 phase nucleates and grows directly from the undercooled liquid. Meanwhile, the Debye temperatures of Al-47wt.%Ni alloy that fabricated at different pressures were also calculated using the low temperature heat capacity curve.

scholarly journals High-Pressure Synthesis of Non-Stoichiometric LixWO3 (0.5 ≤ x ≤ 1.0) with LiNbO3 Structure

Inorganics ◽  
2019 ◽  
Vol 7 (5) ◽  
pp. 63
Author(s):  
Kohdai Ishida ◽  
Yuya Ikeuchi ◽  
Cédric Tassel ◽  
Hiroshi Takatsu ◽  
Craig M. Brown ◽  
...  
Keyword(s):  
High Pressure ◽  
Perovskite Phase ◽  
Ambient Pressure ◽  
Tungsten Bronze ◽  
Type Structure ◽  
High Pressure Synthesis ◽  
Phase 0 ◽  
Pressure Synthesis ◽  
Octahedral Tilting ◽  
Recent Attention

Compounds with the LiNbO3-type structure are important for a variety of applications, such as piezoelectric sensors, while recent attention has been paid to magnetic and electronic properties. However, all the materials reported are stoichiometric. This work reports on the high-pressure synthesis of lithium tungsten bronze LixWO3 with the LiNbO3-type structure, with a substantial non-stoichiometry (0.5 ≤ x ≤ 1). Li0.8WO3 exhibit a metallic conductivity. This phase is related to an ambient-pressure perovskite phase (0 ≤ x ≤ 0.5) by the octahedral tilting switching between a−a−a− and a+a+a+.

scholarly journals Pressure-Dependent Clustering in Ionic-Liquid-Poly (Vinylidene Fluoride) Mixtures: An Infrared Spectroscopic Study

Nanomaterials ◽  
2021 ◽  
Vol 11 (8) ◽  
pp. 2099
Author(s):  
Teng-Hui Wang ◽  
Wei-Xiang Wang ◽  
Hai-Chou Chang
Keyword(s):  
High Pressure ◽  
High Pressures ◽  
Vinylidene Fluoride ◽  
Ambient Pressure ◽  
Infrared Spectroscopic Study ◽  
Research Attention ◽  
Nanoscale Structures ◽  
Local Structures ◽  
Poly Vinylidene Fluoride ◽  
Hydrogen Bonded

The nanostructures of ionic liquids (ILs) have been the focus of considerable research attention in recent years. Nevertheless, the nanoscale structures of ILs in the presence of polymers have not been described in detail at present. In this study, nanostructures of ILs disturbed by poly(vinylidene fluoride) (PVdF) were investigated via high-pressure infrared spectra. For 1-(2-hydroxyethyl)-3-methylimidazolium bis(trifluoromethanesulfonyl)imide ([HEMIm][TFSI])-PVdF mixtures, non-monotonic frequency shifts of the C4,5-H vibrations upon dilution were observed under ambient pressure. The experimental results suggest the presence of microheterogeneity in the [HEMIm][TFSI] systems. Upon compression, PVdF further influenced the local structure of C4,5–H via pressure-enhanced IL–PVdF interactions; however, the local structures of C2–H and hydrogen-bonded O–H were not affected by PVdF under high pressures. For choline [TFSI]–PVdF mixtures, PVdF may disturb the local structures of hydrogen-bonded O–H. In the absence of the C4,5–H⋯anion and C2–H⋯anion in choline [TFSI]–PVdF mixtures, the O–H group becomes a favorable moiety for pressure-enhanced IL–PVdF interactions. Our results indicate the potential of high-pressure application for designing pressure-dependent electronic switches based on the possible changes in the microheterogeneity and electrical conductivity in IL-PVdF systems under various pressures.

scholarly journals Fuel spray vapour distribution correlations for a high pressure diesel fuel spray cases for different injector nozzle geometries.

2017 ◽  
Author(s):  
Darlington Njere ◽  
Nwabueze Emekwuru
Keyword(s):  
High Pressure ◽  
Liquid Phase ◽  
Diesel Fuel ◽  
Ambient Pressure ◽  
Vapour Phase ◽  
Fuel Spray ◽  
Combustion Chambers ◽  
Complete Combustion ◽  
Fuel Injectors ◽  
Fuel Vapour

The evolution of diesel fuel injection technology, to facilitate strong correlations of in-cylinder spray propagation with injection conditions and injector geometry, is crucial in facing emission challenges. More observations of spray propagation are, therefore, required to provide valuable information on how to ensure that all the injected fuel has maximum contact with the available air, to promote complete combustion and reduce emissions. In this study, high pressure diesel fuel sprays are injected into a constant-volume chamber at injection and ambient pressure values typical of current diesel engines. For these types of sprays the maximum fuel liquid phase penetration is different and reached sooner than the maximum fuel vapour phase penetration. Thus, the vapour fuel could reach the combustion chamber wall and could be convected and deflected by swirling air. In hot combustion chambers this impingement can be acceptable but this might be less so in larger combustion chambers with cold walls. The fuel-ambient mixture in vapourized fuel spray jets is essential to the efficient performance of these engines. For this work, the fuel vapour penetration values are presented for fuel injectors of different k-factors. The results indicate that the geometry of fuel injectors based on the k-factors appear to affect the vapour phase penetration more than the liquid phase penetration. This is a consequence of the effects of the injector types on the exit velocity of the fuel droplets.DOI: http://dx.doi.org/10.4995/ILASS2017.2017.4951

The preparation and photochemical properties of some 1,3-Diphenyl-2-pyrazolines containing a heteroaromatic substituent

1977 ◽  
Vol 30 (3) ◽  
pp. 629 ◽  
Author(s):  
J Lin ◽  
DE Rivett ◽  
JFK Wilshire
Keyword(s):  
Photochemical Reaction ◽  
Large Scale ◽  
Polar Solvent ◽  
Methanolic Solution ◽  
Pyrazoline Ring ◽  
Photochemical Properties

Several 1,3-diphenyl- and 1,3,5-triphenyl-2-pyrazolines containing a heteroaromatic substituent (viz. imidazol-1-yl, pyrazol-1-yl and 1,2,4- triazol-1-yl) have been synthesized. When compared with their unsubstituted analogues, these compounds (a) absorbed more intensely at a longer wavelength, (b) exhibited greater fluorescence in a polar solvent (methanol) and (c) possessed similar stability to light. ��� Large-scale irradiations of two 1,3,5-triphenyl-2-pyrazolines (viz. unsubstituted and that containing the 1,2,4-triazol-1-yl substituent) in methanolic solution revealed that, although dehydrogenation of the 2-pyrazoline ring was the major photochemical reaction, significant oxidation to the corresponding chalcone also occurred. In addition, phenol was detected among the irradiation products. ��� Several sulphonated analogues of the abovementioned pyrazolines were prepared. When applied to wool, these compounds exhibited excellent fluorescent whitening properties.

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.

High-Pressure Synthesis, Crystal Structure, and Properties of the New Orthorhombic Rare-Earth meta-Oxoborates RE(BO2)3 (RE = Dy – Lu)

2004 ◽  
Vol 59 (2) ◽  
pp. 202-215 ◽  
Author(s):  
Holger Emme ◽  
Tanja Nikelski ◽  
Thomas Schleid ◽  
Rainer Pöttgen ◽  
Manfred Heinrich Möller ◽  
...  
Keyword(s):  
High Pressure ◽  
High Temperature ◽  
Ambient Pressure ◽  
Structure And Properties ◽  
Crystal Data ◽  
Temperature Conditions ◽  
Pressure Synthesis ◽  
Ir Spectroscopic ◽  
Pressure Phase

The new orthorhombic meta-oxoborates RE(BO2)3 (≡REB3O6) (RE = Dy-Lu) have been synthesized under high-pressure and high-temperature conditions in a Walker-type multianvil apparatus at 7.5 GPa and 1100 °C. They are isotypic to the known ambient pressure phase Tb(BO2)3, space group Pnma. In contrast to Dy(BO2)3, which was also obtained in small amounts under high-temperature conditions, the preparation of the higher orthorhombic homologues RE(BO2)3 (RE = Ho-Lu) was only possible using high-pressure. The meta-oxoborates RE(BO2)3 (RE = Dy-Er) were synthesized as pure products, whereas the orthorhombic phases with RE = Tm-Lu were only obtained as byproducts. With the exception of Yb(BO2)3 it was possible to establish single crystal data for all compounds. The results of temperature-resolved in-situ powder-diffraction measurements, DTA, IR-spectroscopic investigations, and magnetic properties are also presented.

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