High-Pressure Effects in Pyrene Crystals: Vibrational Spectroscopy

Sun, Baozhou; Dreger, Zbigniew A.; Gupta, Y. M.

doi:10.1021/jp806382x

Cited by 30 publications

(25 citation statements)

References 36 publications

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“…As a consequence of this, above 15 GPa inhomogeneous color changes of the crystal to yellow/brownish, growth of luminescence, and serious alterations of other spectroscopic properties are observed. At very high pressure the breaking of phenyl ring occurs, which is also typical for other aromatic rings such as benzene [22] and pyrene [23]. …”

Section: Introductionmentioning

confidence: 99%

Pressure-imposed changes of benzoic acid crystals

Cysewski

2015

J Mol Model

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Structural and energetic properties of benzoic acid crystals at pressure elevated from ambient condition up to 2.21 GPa were characterized. The directly observed variations of cell parameters and consequently cell volume are associated with many other changes including energetic, geometric, and electronic characteristics. First of all the non-monotonous change of lattice energy are noticed with the rise of pressure since the increase of stabilization up to 1GPa is followed by systematic decrease of lattice energies after extending the hydrostatic compression. There is also an observed increase of C22(8) synthon stabilization interaction with increase of pressure. The lattice response rather than interaction within synthons are source of observed pressure-related trend of lattice energy changes. The energy decomposition analysis revealed that the total steric interactions determine the overall trend of lattice energy change with the rise of pressure. Besides geometric aromaticity index was used as a measure of geometric changes. Serious discrepancies were noticed between HOMA values computed with the use of experimental and optimized geometries of the ring. Even inclusion of uncertainties of experimental geometries related to limited precision of X-ray diffraction measurements does not cancel mentioned discrepancies. Although HOMA exhibit similar trends at modest pressures the diversity became surprisingly high at more extreme conditions. This might suggest limitations of periodic DFT computations at elevated pressures and the experimentally observed breaking of molecules at very high pressures will probably not be accounted properly in this approach. Also limitation of direct use of experimental geometries were highlighted.Electronic supplementary materialThe online version of this article (doi:10.1007/s00894-015-2635-z) contains supplementary material, which is available to authorized users.

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Section: Introductionmentioning

confidence: 99%

Pressure-imposed changes of benzoic acid crystals

Cysewski

2015

J Mol Model

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“…Similarly, close association of Ag–Cl atoms was observed in the PCB‐52/Ag n ( n = 0–10) system, and the calculated Ag–Cl distances were in the range 2.9–3.8 Å . The SERS peaks of pyrene were resolved at 405, 592, 1135, and 1234 cm −1 , corresponding to the Raman shifts of pyrene standard . HA, the ubiquitous component in the environment, exhibited no significant SERS peaks and showed no influence on the identification of target hydrophobic pollutants [Fig.…”

Section: Resultsmentioning

confidence: 80%

“…[18] The SERS peaks of pyrene were resolved at 405, 592, 1135, and 1234 cm À1 , corresponding to the Raman shifts of pyrene standard. [20] HA, the ubiquitous component in the environment, exhibited no significant SERS peaks and showed no influence on the identification of target hydrophobic pollutants [ Fig. 5(I)].…”

Section: Identification Of Bde-47 In Complex Matricesmentioning

confidence: 99%

Rapid detection of 2,2′,4,4′‐tetrabromodiphenyl ether (BDE‐47) using a portable Au‐colloid SERS sensor

Sun

et al. 2014

J Raman Spectroscopy

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In situ rapid detection and identification of polybrominated diphenyl ethers, a group of well-known persistent organic pollutants, present a great challenge. To develop a portable and sensitive surface-enhanced Raman scattering (SERS) sensor for rapid 2,2′,4,4′-tetrabromodiphenyl ether (BDE-47) detection, we adopted the most commonly used Au nanoparticles, which are effective in the analysis of hydrophobic BDE-47 with a simple optimization in citrate content and sampling technique. Qualitative and quantitative determination of BDE-47 was achieved using a portable Raman spectrometer. The SERS response exhibited a linear dependence on the BDE-47 concentration up to 1000 nM with a detection limit of 75 nM. The density function theory-calculated Raman spectra agreed well with the experimental observations, and the results justified the existence of electromagnetic enhancement and charge transfer mechanism. This in situ SERS platform allows easy and reliable detection of hydrophobic molecules such as BDE-47 in complex matrices.

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“…The polymorph is denser than the α one, and a transition may be expected from α to β form as pressure increases. Such an isosymmetric transition induced by pressure takes place in other organic crystal such as pyrene, which transforms from pyrene I (P2 1 /a, 4molecules/unit cell) to pyrene III (P2 1 /a, 2molecules/unit cell) around 0.3GPa . In α ‐perylene, molecules are organized as pairs that form dimers.…”

Section: Introductionmentioning

confidence: 99%

Structural changes in perylene from UV Raman spectroscopy up to 1 GPa

Montagnac

Cardon

Daniel

et al. 2016

J. Raman Spectrosc.

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Vibrational properties and structural changes under pressure of a highly luminescent molecular organic crystal have been investigated by ultraviolet resonant Raman spectroscopy with a 244-nm excitation. Resonant Raman modes of˛-perylene crystal up to 1 GPa were followed under hydrostatic pressure in an anvil cell with a sapphire window transparent to ultraviolet light. Nonlinear evolution of intra-molecular modes is induced by pressure. Abrupt shifts of Raman wavenumbers suggest structural and planar modifications of the molecules in the crystal. We interpret these shifts as a first-order phase transition to a lower volume of unit cell. The luminescence of perylene crystal is gradually modified as a consequence of these structural changes. The present experimental setup allows investigating with Raman spectroscopy very luminescent molecules involved i n chemical reactions and molecular organic crystals under relatively high pressure (up to 1 GPa).

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High-Pressure Effects in Pyrene Crystals: Vibrational Spectroscopy

Cited by 30 publications

References 36 publications

Pressure-imposed changes of benzoic acid crystals

Pressure-imposed changes of benzoic acid crystals

Rapid detection of 2,2′,4,4′‐tetrabromodiphenyl ether (BDE‐47) using a portable Au‐colloid SERS sensor

Structural changes in perylene from UV Raman spectroscopy up to 1 GPa

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