A Short Review of Current Computational Concepts for High-Pressure Phase Transition Studies in Molecular Crystals

Rychkov, Denis A.

doi:10.3390/cryst10020081

Cited by 21 publications

(16 citation statements)

References 104 publications

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“…None of the atoms or groups were fixed for gas-phase optimization, making possible the ion formation of L-Leucine and Maleic acid in the gas phase calculations. Gaussian09 package was used for all calculations [59] Solid state calculations, as suggested in literature, were attempted to perform for the simulation of high-pressure behavior [3,7,46] and the vibrational band assignment. Nevertheless, even the usage of supercomputers (80 cpu, 384 Gb RAM, max time for task without interruption-240 h) did not allow for the performance of such calculations in reasonable time, providing the 'simple' optimization of one full unit cell in several months.…”

Section: Methodsmentioning

confidence: 99%

“…Studying molecular crystals and their phase transitions is of great importance for many scientific fields such as crystallography [1,2], thermodynamics [3,4], computational [5][6][7] and solid state chemistry [8][9][10], etc. Solid forms of many organic molecules are being developed, studied, and produced in the pharmaceutical industry [11][12][13][14][15] and in arising subfields of materials science [16][17][18].…”

Section: Introductionmentioning

confidence: 99%

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Low Temperature and High-Pressure Study of Bending L-Leucinium Hydrogen Maleate Crystals

Skakunova

Rychkov

2021

Crystals

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The polymorphism of molecular crystals is a well-known phenomenon, resulting in modifications of physicochemical properties of solid phases. Low temperatures and high pressures are widely used to find phase transitions and quench new solid forms. In this study, L-Leucinium hydrogen maleate (LLHM), the first molecular crystal that preserves its anomalous plasticity at cryogenic temperatures, is studied at extreme conditions using Raman spectroscopy and optical microscopy. LLHM was cooled down to 11 K without any phase transition, while high pressure impact leads to perceptible changes in crystal structure in the interval of 0.0–1.35 GPa using pentane-isopentane media. Surprisingly, pressure transmitting media (PTM) play a significant role in the behavior of the LLHM system at extreme conditions—we did not find any phase change up to 3.05 GPa using paraffin as PTM. A phase transition of LLHM to amorphous form or solid–solid phase transition(s) that results in crystal fracture is reported at high pressures. LLHM stability at low temperatures suggests an alluring idea to prove LLHM preserves plasticity below 77 K.

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Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Low Temperature and High-Pressure Study of Bending L-Leucinium Hydrogen Maleate Crystals

Skakunova

Rychkov

2021

Crystals

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“…Finally, using the optimized methodology, we wanted to determine if it is possible to foresee the pressure induced polymorphic phase transitions, that is to obtain the new polymorphic form of urea while starting from the other form and applying the appropriate pressure during calculations. Knowledge of the strengths and limitations of such an approach is necessary for the development of modern crystal engineering [22].…”

Section: Polymorphism Of Ureamentioning

confidence: 99%

Can We Predict the Pressure Induced Phase Transition of Urea? Application of Quantum Molecular Dynamics

2020

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Crystalline urea undergoes polymorphic phase transition induced by high pressure. Form I, which is the most stable form at normal conditions and Form IV, which is the most stable form at 3.10 GPa, not only crystallize in various crystal systems but also differ significantly in the unit cell dimensions. The aim of this study was to determine if it is possible to predict polymorphic phase transitions by optimizing Form I at high pressure and Form IV at low pressure. To achieve this aim, a large number of periodic density functional theory (DFT) calculations were performed using CASTEP. After geometry optimization of Form IV at 0 GPa Form I was obtained, performing energy minimization of Form I at high pressure did not result in Form IV. However, employing quantum molecular isothermal–isobaric (NPT) dynamics calculations enabled to accurately predict this high-pressure transformation. This study shows the potential of different approaches in predicting the polymorphic phase transition and points to the key factors that are necessary to achieve the success.

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“…X-ray crystallography is the key to studying structure-property relationships and single crystal X-ray diffraction (SCXRD) is the method of choice for molecular and crystal structure determination when crystals are available, as well as X-ray powder diffraction (XRPD), which provides an alternative valuable tool for the characterization of crystalline powder materials [10]. Both of these techniques [11][12][13][14][15], complemented by differential scanning calorimetry [16][17][18], solid state NMR [19], IR-UV and Raman spectroscopy [20][21][22] and modelling [23][24][25][26][27][28][29], can be successfully used to characterize the solid state features and behavior (e.g., phase stability, polymorphism, phase transformation) of a large variety of compounds including APIs' key precursors, well-known APIs as well as new promising active pharmaceutical compounds.…”

Section: Introductionmentioning

confidence: 99%

A Combined Crystallographic and Computational Study on Dexketoprofen Trometamol Dihydrate Salt

et al. 2020

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Dexketoprofen trometamol is the tromethamine salt of dexketoprofen [(2S)-2-(3-benzoylphenyl)propanoic acid-2-amino-2-(hydroxymethyl)propane-1,3-diol], a nonsteroidal anti-inflammatory drug (NSAID) used for the treatment of moderate- to strong-intensity acute pain. The crystal structure of the hitherto sole known hydrate phase of dexketoprofen trometamol (DK-T_2H2O), as determined by single-crystal X-ray diffraction, is presented. The water molecules are arranged in dimers included in isolated sites and sandwiched between piles of trometamol cations. The molecular and crystal structures of DK-T_2H2O are analyzed and compared to those of the parent anhydrous crystal form DK-T_A. In both the crystal structures, all the potential H-bond donors and acceptor of the dexketoprofen and trometamol ions are engaged, and both the species crystallize in the P21 space group. However, during the DK-T_A➔DK-T_2H2O hydration process, the unique symmetry axis is not conserved, i.e., the ions are arranged in a different way with respect to the screw axis, even if the two crystal structures maintain structural blocks of DK anions and T cations. Quantum mechanical solid-state calculations provide some hints for the possible intermediate structure during the crystalline–crystalline hydration/dehydration process.

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A Short Review of Current Computational Concepts for High-Pressure Phase Transition Studies in Molecular Crystals

Cited by 21 publications

References 104 publications

Low Temperature and High-Pressure Study of Bending L-Leucinium Hydrogen Maleate Crystals

Low Temperature and High-Pressure Study of Bending L-Leucinium Hydrogen Maleate Crystals

Can We Predict the Pressure Induced Phase Transition of Urea? Application of Quantum Molecular Dynamics

A Combined Crystallographic and Computational Study on Dexketoprofen Trometamol Dihydrate Salt

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