Pressure-Induced Phase Transition in Guanidinium Perchlorate: A Supramolecular Structure Directed by Hydrogen Bonding and Electrostatic Interactions

Li, Shourui; Li, Qian; Wang, Kai; Tan, Xiao; Zhou, Mi; Li, Bing; Liu, Bingbing; Zou, Guangtian; Bo, Zhishan

doi:10.1021/jp207143f

Cited by 21 publications

(25 citation statements)

References 42 publications

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“…19 AS and SS have the same space group and symmetry at ambient conditions. However, both hydrogen bonding and π -stacking dominate the ambient structure of AS.…”

Section: Resultsmentioning

confidence: 99%

“…Therefore, many phenomena hidden under ambient conditions can be observed and clarified at high pressures. [18][19][20][21] High-pressure research can get new insight into the nature of noncovalent interactions and is of fundamental importance in understanding the structure-property relationships of materials. Under high pressure, the influence a) Electronic mail: zoubo@jlu.edu.cn.…”

Section: Introductionmentioning

confidence: 99%

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Compression studies of face-to-face π-stacking interaction in sodium squarate salts: Na2C4O4 and Na2C4O4•3H2O

Wang

et al. 2012

The Journal of Chemical Physics

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High-pressure Raman scattering and synchrotron X-ray diffraction measurements of sodium squarate (Na(2)C(4)O(4), SS) are performed in a diamond anvil cell. SS possesses a rare, but typical structure, which can show the effect of face-to-face π-stacking without interference of other interactions. At ~11 GPa, it undergoes a phase transition, identified as a symmetry transformation from P2(1)/c to P2(1). From high-pressure Raman patterns and the calculated model of SS, it can be proved that the phase transition results from the distorted squarate rings. We infer it is the enhancement of π-stacking that dominates the distortion. For comparison, high-pressure Raman spectra of sodium squarate trihydrate (Na(2)C(4)O(4)●3H(2)O, SST) are also investigated. The structure of SST is determined by both face-to-face π-stacking and hydrogen bonding. SST can be regarded as a deformation of SS. A phase transition, with the similar mechanism as SS, is observed at ~10.3 GPa. Our results can be well supported by the previous high-pressure studies of ammonium squarate ((NH(4))(2)C(4)O(4), AS), and vice versa. High-pressure behaviors of the noncovalent interactions in SS, SST, and AS are compared to show the impacts of hydrogen bonding and the role of electrostatic interaction in releasing process.

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“…19 AS and SS have the same space group and symmetry at ambient conditions. However, both hydrogen bonding and π -stacking dominate the ambient structure of AS.…”

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Compression studies of face-to-face π-stacking interaction in sodium squarate salts: Na2C4O4 and Na2C4O4•3H2O

Wang

et al. 2012

The Journal of Chemical Physics

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“…The beamline 16-BM-D is one of four beamlines operated by the High Pressure Collaborative Access Team (HPCAT) at the Advanced Photon Source (APS) and is dedicated to highpressure research in physics, chemistry, materials science, and earth and planetary sciences using micro-X-ray diffraction (micro-XRD), X-ray absorption spectroscopy (XAS), and anomalous X-ray scattering/diffraction. 1 The beamline has been optimized mainly for micro-XRD techniques since it became operational in 2006 and has made significant contributions to many areas of science, for example, pressureinduced phase transition, [2][3][4][5][6] structure determination, [7][8][9] structure and property correlation, [10][11][12][13] superconductivity, [14][15][16][17] and amorphous materials. [18][19][20][21] In the course of continuous development, many discoveries have been made, including high-pressure phases, [22][23][24][25][26][27][28] properties, 29,30 and processes.…”

Section: Introductionmentioning

confidence: 99%

New developments in micro-X-ray diffraction and X-ray absorption spectroscopy for high-pressure research at 16-BM-D at the Advanced Photon Source

Park

Popov

Ikuta

et al. 2015

Review of Scientific Instruments

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The monochromator and focusing mirrors of the 16-BM-D beamline, which is dedicated to high-pressure research with micro-X-ray diffraction (micro-XRD) and X-ray absorption near edge structure (XANES) (6-45 keV) spectroscopy, have been recently upgraded. Monochromatic X-rays are selected by a Si (111) double-crystal monochromator operated in an artificial channel-cut mode and focused to 5 μm × 5 μm (FWHM) by table-top Kirkpatrick-Baez type mirrors located near the sample stage. The typical X-ray flux is ∼5 × 10(8) photons/s at 30 keV. The instrumental resolution, Δq/qmax, reaches to 2 × 10(-3) and is tunable through adjustments of the detector distance and X-ray energy. The setup is stable and reproducible, which allows versatile application to various types of experiments including resistive heating and cryogenic cooling as well as ambient temperature compression. Transmission XANES is readily combined with micro-XRD utilizing the fixed-exit feature of the monochromator, which allows combined XRD-XANES measurements at a given sample condition.

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“…In recent years, a lot of efforts have been laid both in experiment and theoretical calculation in this respect. Diamond anvil cell, which can generate a pressure of hundreds of GPa, was used to study the changes of materials at high pressure, such as cell parameters, phase transition, and so on [19,20]. Compared with the experiment, theoretical calculations show much more details to help us to understand the changing mechanism.…”

Section: Introductionmentioning

confidence: 99%

Theoretical study of BTF/TNA cocrystal: Effects of hydrostatic pressure and temperature

et al. 2015

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Cocrystallization is a promising technique for the design and preparation of new explosives, and the stability of cocrystal is highly concerned by the researchers. In order to make a better understanding of the behavior of cocrystal under the extreme conditions, DFT (density functional theory) calculation is performed to investigate the effect of hydrostatic pressure on geometrical and electronic structures of the cocrystal BTF (benzotrifuroxan)/TNA (2,4,6-trinitroaniline). When the hydrostatic pressure is applied, the lattice constants, volume, density and total energy change gradually except at the pressures of 40 GPa and 79e83 GPa. It is noteworthy that new chemical bonds form when the pressure is up to 83 GPa. The band gap of the cocrystal becomes smaller when the pressure is applied, and finally the cocrystal shows a characteristic of metal. The mechanical property of cocrystal is calculated by MD (molecular dynamics) simulation. The results show that the cocrystal has a better ductibility at low temperature, and has the best tenacity at 295 K.

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Pressure-Induced Phase Transition in Guanidinium Perchlorate: A Supramolecular Structure Directed by Hydrogen Bonding and Electrostatic Interactions

Cited by 21 publications

References 42 publications

Compression studies of face-to-face π-stacking interaction in sodium squarate salts: Na2C4O4 and Na2C4O4•3H2O

Compression studies of face-to-face π-stacking interaction in sodium squarate salts: Na2C4O4 and Na2C4O4•3H2O

New developments in micro-X-ray diffraction and X-ray absorption spectroscopy for high-pressure research at 16-BM-D at the Advanced Photon Source

Theoretical study of BTF/TNA cocrystal: Effects of hydrostatic pressure and temperature

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