A stochastic principle behind polar properties of condensed molecular matter

Hulliger, Jürg; Wüst, Thomas; Brahimi, Khadidja; Burgener, Matthias; Aboulfadl, Hanane

doi:10.1039/c3nj40935j

Cited by 15 publications

(16 citation statements)

References 29 publications

(34 reference statements)

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“…First-order squaric acid [45] 2,3-dichloroquinizarin [46] HMX (octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine) [47] TATB (1,3,5-triamino-2,4,6-trinitrobenzene) [48] [(H 3 N(CH 2 )2SS(CH 2 )2NH 3 )PbI 5 ]ÁH 2 O [49] [C(NH2) 3 ]4Cl 2 SO 4 [50] (H 3 N(CH 2 ) 2 -S-S(CH 2 )2NH 3 )BiI 5 [51] 3-hydroxybenzoic acid [33,38] Orderdisorder triglycine sulfate [52] triazoyl ketone derivatives [53] P-SHG in-situ study of crystallization in a 390-mL stirring batch [54] quantification of structural and chemical purity [55,56] quantification of API in powdered and tableted samples [57] monitoring of pressure-induced transition [58] SHGM determination of the 3D orientation of organic nanocrystals embedded in a sol-gel matrix and distinction between monocrystalline and polycrystalline domains [59] determination of the degree of crystallinity in polymer mixtures; observation of the solid microstructure [60] detection of a metastable non-centrosymmetric polymorphic form in a chiral material; monitoring of nucleation and crystal growth; combination of several microscopic techniques [61,62] imaging of a pharmaceutical system involving several nonlinear optical processes [63] study of crystallinity and crystallization in an API/polymer mixture or in a pure API [64,65] selective imaging of API in powdered blends [66] crystallographic point group determination [67,68] study of growth-induced polarity formation [69] detection of a metastable non-centrosymmetric polymorphic form in a chiral material; confirmation of Ostwald's rule of stages; determination of the structural purity [70] development of SHGM at video rate [71] study of the organization of crystalline organic material inside an organic matrix [72] prediction of nonlinear optical responses from organic molecules [73,…”

Section: Moleculesmentioning

confidence: 99%

Relevance of the Second Harmonic Generation to Characterize Crystalline Samples

et al. 2015

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The application of powder second harmonic generation (P-SHG), temperatureresolved SHG (TR-SHG), and SHG microscopy (SHGM) in the characterization of bulk crystalline samples is illustrated. P-SHG applied to powder samples can be an extremely sensitive approach to detect the absence of an inversion center in crystalline structures, TR-SHG serves to monitor temperature-induced phase transitions, and SHGM is used in the detection of non-centrosymmetric zones inside a heterogeneous material. These methods are of great relevance, e.g., in the pharmaceutical industry where crystalline active pharmaceutical ingredients are often made of a single enantiomer and are therefore non-centrosymmetric. Herein, several examples are provided to describe how a given SHG signal should be interpreted. A general procedure to carry out a P-SHG experiment is illustrated in detail.

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Section: Moleculesmentioning

confidence: 99%

Relevance of the Second Harmonic Generation to Characterize Crystalline Samples

et al. 2015

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“…So far, the bi-polar state for molecular crystals was experimentally demonstrated by scanning pyroelectric and phase-sensitive second harmonic microscopy [1]. Here, the measurement of the circular dichroism of each sector could add a third proof for a stochastic mechanism of symmetry lowering.…”

Section: Symmetry and Conservationmentioning

confidence: 99%

“…Recent experimental and theoretical work [1] lead us to pose a fundamental question: Can mono-domain polar molecular crystals exist [2,3]? Looking at data of the CSD, there seems to be no doubt of a positive answer: roughly 17% of the known structures of molecular compounds [4] (no polymers and proteins) were refined to a polar space group.…”

Section: Introductionmentioning

confidence: 99%

Polar Vector Property of the Stationary State of Condensed Molecular Matter

2014

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Crystalline phases undergoing 180• orientational disorder of dipolar entities in the seed or at growing (hkl) faces will show a polar vector property described by ∞/mm symmetry. Seeds and crystals develop a bi-polar state (∞/mm), where domains related by a mirror plane m allow for a ∞m symmetry in each domain. The polarity of domains is due to energetic favorable interactions at the object-to-nutrient interface. Such interactions are well reproduced by an Ising Hamiltonian. Two-dimensional Monte Carlo simulations performed for real molecules with full long-range interactions allow us to calculate the spatial distribution of the electrical polarization P el . The investigation has been extended to liquid droplets made of dipolar entities by molecular dynamics simulations. We demonstrate the development of an m∞ quasi bi-polar state leading to a charged surface.

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“…This behavior has also been found in three-dimensional lattice systems by MC simulations. 9 The most striking effect of the long range interaction is the deviation from the exponential behavior of the average order parameter ⟨P⟩ as displayed in Fig. 3.…”

Section: A Long-vs Short-range Effectsmentioning

confidence: 99%