Pressure-Induced Amorphization of Diisopropylammonium Perchlorate Studied by Raman Spectroscopy and X-ray Diffraction

Sahoo, Shradhanjali; Ravindran, T. R.; Rajaraman, R.; Srihari, Velaga; Pandey, K. K.; Chandra, Sharat

doi:10.1021/acs.jpca.9b11325

Cited by 8 publications

(3 citation statements)

References 44 publications

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“…In the ambient phase, pressure–volume data of BALC were fitted to second-order Birch–Murnaghan equation of state and the bulk modulus was found to be 14.5 ± 0.3 GPa which is comparable to the analogous compound BALB which has bulk modulus 10 GPa (Figure ). Also, the bulk modulus value is comparable to other 2-D perovskite structures ,− and molecular solids. − After the phase transition in the new phase, the bulk modulus was obtained to be 19.1 ± 0.7 GPa which is higher than the ambient phase (Figure ). We have carried out linear fits of the form a 0 + a 1 P for a , b , and c values in phase-I to understand the behavior of lattice parameters.…”

Section: Resultssupporting

confidence: 61%

High-Pressure Structural Phase Transformation of Ferroelectric Bis-benzylammonium Lead Tetrachloride Studied by Raman Spectroscopy and X-ray Diffraction

et al. 2021

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Hybrid organic−inorganic 2-D perovskite bis-benzylammonium lead tetrachloride (BALC) is a room-temperature ferroelectric semiconductor. A structural phase transformation from the ambient Cmc2 1 structure is evident at 1.8 GPa from the Raman spectra, and this is confirmed by our high-pressure Xray diffraction studies that point to a centrosymmetric structure Cmcm at 1.7 GPa. The ambient phase is recoverable on decompression. Using density functional theory calculations, we have studied the intermolecular and intramolecular vibrations to get an idea of the structural changes as a function of pressure. The high-pressure transition is identified to be due to a distortion in the PbCl 6 octahedra and a conformation change in the molecule. There are several discontinuities, broadening, and splitting of the Raman bands, corresponding to NH 3 units above 1.8 GPa that point to rearrangements in the hydrogen bond network in the new phase. The ambient structure shows anisotropic compressibility, with a bulk modulus of 14.5 ± 0.33 GPa. As the new phase is a centrosymmetric structure, BALC is expected to lose its ferroelectricity above ∼1.8 GPa.

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Section: Resultssupporting

confidence: 61%

High-Pressure Structural Phase Transformation of Ferroelectric Bis-benzylammonium Lead Tetrachloride Studied by Raman Spectroscopy and X-ray Diffraction

et al. 2021

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“…In the next work [ 60 ], DFT calculations were used to simulate the Raman spectra of a single molecule and crystal of diisopropylammonium perchlorate (DIPAP) to assign and compare the calculated results with experimental measurements. In the case of molecular calculations, it was noticed that including the dispersion correction had no significant impact on the vibrational frequencies in the region 200−1650 cm −1 .…”

Section: Fundamental Aspects Of Dft Calculations At High Pressurementioning

confidence: 99%

Review of Applications of Density Functional Theory (DFT) Quantum Mechanical Calculations to Study the High-Pressure Polymorphs of Organic Crystalline Materials

Napiórkowska,

Milcarz,

Szeleszczuk

2023

IJMS

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Since its inception, chemistry has been predominated by the use of temperature to generate or change materials, but applications of pressure of more than a few tens of atmospheres for such purposes have been rarely observed. However, pressure is a very effective thermodynamic variable that is increasingly used to generate new materials or alter the properties of existing ones. As computational approaches designed to simulate the solid state are normally tuned using structural data at ambient pressure, applying them to high-pressure issues is a highly challenging test of their validity from a computational standpoint. However, the use of quantum chemical calculations, typically at the level of density functional theory (DFT), has repeatedly been shown to be a great tool that can be used to both predict properties that can be later confirmed by experimenters and to explain, at the molecular level, the observations of high-pressure experiments. This article’s main goal is to compile, analyze, and synthesize the findings of works addressing the use of DFT in the context of molecular crystals subjected to high-pressure conditions in order to give a general overview of the possibilities offered by these state-of-the-art calculations.

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“…Optimization of the green synthesis of ZnONPs involves the adjustment of various synthesis parameters such as the concentration of plant extract, pH, and reaction time. These parameters can affect the size, morphology, quantity, and stability of ZnONPs (9). For example, increasing the concentration of the plant extract or zinc salt solution can increase the size of ZnONPs.…”

Section: Introductionmentioning

confidence: 99%

Comparative Evaluation of Biogenesis of ZnO Nanoparticles Using Leaf Extracts of Bacopa monnieri, Acacia arabica and Catharanthus roseus

Singh,

Debnath,

Bhatnagar

et al. 2023

IJST

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Objective: Optimization of green synthesis of zinc oxide nanoparticles (ZnONPs) using leaf extracts of Bacopa monnieri, Acacia arabica, and Catharanthus roseus. Method: ZnONPs were synthesized through the co-precipitation method using leaf extracts of B. monnieri, A. arabica, and C. roseus separately, at pH 4, 6, 9, 11, and 13 on various reaction duration to optimize the biosynthesis. To validate the biogenesis of nanoparticles (NPs), the final product was collected as white-colored fine powder and analyzed by UV-visible spectroscopy, XRD, FESEM, and Zeta potential analyser. Findings: Hexagonal-shaped ZnONPs were synthesized with mean sizes of 33 nm, 35 nm, and 36 nm using leaf extracts of B. monnieri, A. arabica, and C. roseus respectively. Particles synthesized using B. monnieri leaf extract had sizes in the range of 40-60 nm, whereas particles synthesized using A. arabica and C. roseus leaf extracts had sizes in the range of 1-150 nm and 40-80 nm, respectively. It was also observed that the pH of the reaction mixture and reaction duration affect the biosynthesis of ZnONPs. At acidic pH (4 and 6), ZnONPs were not synthesized, but at basic pH (9, 11, and 13), ZnONPs were synthesized efficiently. An increase in the pH of the reaction mixture from 9 to 11 and 13 decreases the quantity of synthesized nano-powder. Novelty: The biosynthesis of ZnONPs using leaf extract of B. monnieri is reported for the first time, and comparatively analyzed with the optimization of ZnONPs biosynthesis using A. arabica and C. roseus leaf extracts.

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Pressure-Induced Amorphization of Diisopropylammonium Perchlorate Studied by Raman Spectroscopy and X-ray Diffraction

Cited by 8 publications

References 44 publications

High-Pressure Structural Phase Transformation of Ferroelectric Bis-benzylammonium Lead Tetrachloride Studied by Raman Spectroscopy and X-ray Diffraction

High-Pressure Structural Phase Transformation of Ferroelectric Bis-benzylammonium Lead Tetrachloride Studied by Raman Spectroscopy and X-ray Diffraction

Review of Applications of Density Functional Theory (DFT) Quantum Mechanical Calculations to Study the High-Pressure Polymorphs of Organic Crystalline Materials

Comparative Evaluation of Biogenesis of ZnO Nanoparticles Using Leaf Extracts of Bacopa monnieri, Acacia arabica and Catharanthus roseus

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