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Twins in YAl3(BO3)4 and K2Al2B2O7 Crystals as Revealed by Changes in Optical Activity
摘要： Many borate crystals feature nonlinear optical properties that allow for efficient frequency conversion of common lasers down into the ultraviolet spectrum. Twinning may degrade crystal quality and affect nonlinear optical properties, in particular if crystals are composed of twin domains with opposing polarities. Here, we use measurements of optical activity to demonstrate the existence of inversion twins within single crystals of YAl3(BO3)4 (YAB) and K2Al2B2O7 (KABO). We determine the optical rotatory dispersion of YAB and KABO throughout the visible spectrum using a spectrophotometer with rotatable polarizers. Space-resolved measurements of the optical rotation can be related to the twin structure and give estimates on the extent of twinning. The reported dispersion relations for the rotatory power of YAB and KABO may be used to assess crystal quality and to select twin-free specimens.
关键词： optical activity,inversion twin,YAB,optical rotatory dispersion,KABO,second harmonic generation,frequency conversion,K2Al2B2O7,NLO crystals,YAl3(BO3)4
更新于2025-10-22 19:40:53
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Metamaterials and chiral sensing: a review of fundamentals and applications
摘要： Chirality, a property of broken mirror symmetry, prevails in nature. Chiral molecules show different biochemical behaviors to their mirror molecules. For left or right circularly polarized lights, the fundamental chiral states of electromagnetic fields interact differently with chiral matter, and this effect has been used as a powerful tool for the detection of chiral molecules. This optical sensing, also termed chiral sensing, is not only easy to implement but also non-invasive to the analytes. However, the measurements made by the optical sensing of chiral molecules are challenging, as chiroptical signals are extremely weak. Recent years have seen active research efforts into metamaterial and plasmonic platforms for manipulating local fields to enhance chiroptical signals. This metamaterial approach offers new possibilities of chiral sensing with high sensitivity. Here, we review the recent advances in chiral sensing using metamaterial and plasmonic platforms. In addition, we explain the underlying principles behind the enhancement of chiroptical signals and highlight practically efficient chiral sensing platforms. We also provide perspectives that shed light on design considerations for chiral sensing metamaterials and discuss the possibility of other types of chiral sensing based on resonant metamaterials.
关键词： chiral sensing,chiral molecules,optical rotatory dispersion (ORD),chiroptical spectroscopy,circular dichroism (CD),enantiomers,plasmonics,metamaterials,optical spectroscopy
更新于2025-09-19 17:15:36
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A combined experimental and theoretical study of optical rotatory dispersion for ( <i>R</i> )-glycidyl methyl ether in aqueous solution
摘要： The dispersive optical activity for aqueous solutions of non-rigid (R)-glycidyl methyl ether (R-GME) has been explored synergistically from experimental and theoretical perspectives. Density functional theory analyses performed with the polarizable continuum model for implicit solvation identified nine low-lying stable conformers that are interconverted by rotation about two large-amplitude torsional coordinates. The antagonistic chiroptical signatures predicted for these structural isomers were averaged under a Boltzmann-weighting ansatz to estimate the behavior expected for a thermally equilibrated ensemble. This led to optical rotatory dispersion profiles that reproduced the overall shape of observations but failed to achieve uniform agreement with measured specific-rotation values even when anharmonic vibrational corrections were applied. A mixed QM/FQ paradigm, whereby quantum-mechanical (QM) calculations of optical activity were combined with classical molecular dynamics simulations of explicit solvation that included mutual-polarization effects by means of fluctuating charges (FQ), was enlisted to elucidate the microsolvation environment and gauge its impact upon conformer distributions and response properties. Although quantitative accord with experiments remained elusive, this approach revealed strong variations in the magnitude and sign of rotatory powers for R-GME as the configuration of surrounding water molecules evolved, thereby highlighting the inherently dynamical nature of the solvated chiroptical response, calling into question the validity of ''static'' descriptions based on the presumption of distinct energy minima, and giving insight into the inherent complexity posed by the modeling of such properties for solvated systems.
关键词： aqueous solution,fluctuating charges,molecular dynamics,(R)-glycidyl methyl ether,chiroptical properties,polarizable continuum model,optical rotatory dispersion,density functional theory
更新于2025-09-19 17:15:36