Ashi Singh
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View article: Prediction and Validation of Mechanical Flexibility in Molecular Crystals: Dispersion Interactions Dictate Bending
Prediction and Validation of Mechanical Flexibility in Molecular Crystals: Dispersion Interactions Dictate Bending Open
Mechanically flexible crystals are a rapidly growing class of functional molecular materials. Typically, such flexible crystals are discovered by serendipity. Herein, we have predicted mechanical flexibility in a series of molecular crysta…
View article: Weak yet directional: supramolecular interactions of thiols unravelled by quantum crystallography
Weak yet directional: supramolecular interactions of thiols unravelled by quantum crystallography Open
Thiol hydrogen bonds in the solid state are investigated with X-ray quantum crystallography. Accurate proton positions from Hirshfeld atom refinement and validated by neutron data, reveal the weak yet directional nature of these interactio…
View article: Large Local Internal Stress in an Elastically Bent Molecular Crystal Revealed by Raman Shifts
Large Local Internal Stress in an Elastically Bent Molecular Crystal Revealed by Raman Shifts Open
The structural dynamics involved in the mechanical flexibility of molecular crystals are not well understood yet. Here, we report an elastically bending lipidated molecular crystal that shows systematic shifts in characteristic vibrational…
View article: Dynamic Covalent Bonds in the Ebselen Class of Antioxidants Probed by X‐ray Quantum Crystallography
Dynamic Covalent Bonds in the Ebselen Class of Antioxidants Probed by X‐ray Quantum Crystallography Open
Dynamic bonds are essential structural ingredients of dynamic covalent chemistry that involve reversible cleavage and formation of bonds. Herein, we explore the electronic characteristics of Se−N bonds in the organo‐selenium antioxidant eb…
View article: The Ambiguous Origin of Thermochromism in Molecular Crystals of Dichalcogenides: Chalcogen Bonds versus Dynamic Se−Se/Te−Te Bonds
The Ambiguous Origin of Thermochromism in Molecular Crystals of Dichalcogenides: Chalcogen Bonds versus Dynamic Se−Se/Te−Te Bonds Open
We report thermochromism in crystals of diphenyl diselenide (dpdSe) and diphenyl ditelluride (dpdTe), which is at variance with the commonly known mechanisms of thermochromism in molecular crystals. Variable temperature neutron diffraction…
View article: Structural descriptors for molecular piezoelectric crystals from high-pressure simulations and quantum crystallography
Structural descriptors for molecular piezoelectric crystals from high-pressure simulations and quantum crystallography Open
Molecular piezoelectric crystals 1 have gained a renewed research interest owing to their potential applications in biocompatible sensors 2,3 and energy-harvesting materials 4 .However, there is a significant knowledge gap in the underlyin…
View article: Structural chemistry of organo-chalcogen compounds: quantum crystallographic insights into exotic bonds and supramolecular interactions
Structural chemistry of organo-chalcogen compounds: quantum crystallographic insights into exotic bonds and supramolecular interactions Open
Structural analyses of organo-chalcogen compounds reveal exciting features of bonding as well as supramolecular interactions.We present some recent applications of quantum crystallography [1-2] (QCr) in probing the nature and strength of s…