A5101511866- Crystallography and molecular interactions
- Organoselenium and organotellurium chemistry
- X-ray Diffraction in Crystallography
- Crystallization and Solubility Studies
- Organometallic Compounds Synthesis and Characterization
- Solid-state spectroscopy and crystallography
- Chemical Thermodynamics and Molecular Structure
- Polyoxometalates: Synthesis and Applications
- Mechanical and Optical Resonators
- Organic and Molecular Conductors Research
- Nonlinear Optical Materials Research
- Corrosion Behavior and Inhibition
- Asymmetric Hydrogenation and Catalysis
- Spectroscopy Techniques in Biomedical and Chemical Research
- Free Radicals and Antioxidants
- Gas Sensing Nanomaterials and Sensors
- Biochemical effects in animals
- Synthesis and characterization of novel inorganic/organometallic compounds
- Force Microscopy Techniques and Applications
- Polymer crystallization and properties
- Synthesis and properties of polymers
- Metal-Organic Frameworks: Synthesis and Applications
- Mechanical Behavior of Composites
- N-Heterocyclic Carbenes in Organic and Inorganic Chemistry
- Advanced battery technologies research
Indian Institute of Technology Delhi
2023-2025
Indian Institute of Technology Indore
1987
Abstract The structural dynamics involved in the mechanical flexibility of molecular crystals and internal stress such flexible materials remain obscure. Here, study reports an elastically bending lipidated crystal that shows systematic shifts characteristic vibrational frequencies across bent region – revealing nature changes during local distribution. blueshifts bond stretching modes (such as C═O C−H modes) inner arc redshifts outer observed via micro‐Raman mapping are counterintuitive to...
Mechanically flexible crystals are a rapidly growing class of functional molecular materials. Typically, such discovered by serendipity. Herein, we have predicted mechanical flexibility in series based on structure screening approach that combines interaction topology and the presence nitrile×××nitrile interactions – supramolecular motif hitherto not associated with bending property. Further, experimentally validated plastic/elastic properties crystal structures thus predicted. However, four...
Mechanically flexible crystals are a rapidly growing class of functional molecular materials. Typically, such discovered by serendipity. Herein, we have predicted mechanical flexibility in series based on structure screening approach that combines interaction topology and the presence nitrile×××nitrile interactions – supramolecular motif hitherto not associated with bending property. Further, experimentally validated plastic/elastic properties crystal structures thus predicted. However, four...
We report thermochromism in crystals of diphenyl diselenide (dpdSe) and ditelluride (dpdTe), which is at variance with the commonly known mechanisms molecular crystals. Variable temperature neutron diffraction studies indicated no conformational change, tautomerization or phase transition between 100 K 295 K. High-pressure crystallography associated piezochromism dpdSe dpdTe The evolution crystal structures their electronic band structure pressure reveal contributions intramolecular...
The structural dynamics involved in the mechanical flexibility of molecular crystals are not well understood yet. Here, we report an elastically bending lipidated crystal that shows systematic shifts characteristic vibrational frequencies across bent region - revealing nature changes during and local internal stress distribution. elastic is rendered by intermolecular N-H∙∙∙O hydrogen-bonded chains along with strong yet flexible alkyl-chain hydrophobic interactions this structure. blue bond...
Activity of Keggin cluster based solids (C 5 H 7 N 2 ) [CuW 12 O 40 ] (PS-97), for efficient photocatalytic -formylation various substituted anilines and morpholine with CO .
A nanocomposite (POM–rGO) (2 : 1) based on polyoxometalate and rGO was explored as an electrocatalyst for acidic oxygen evolution. The catalyst showed outstanding activity at low pH with overpotential of 185 mV a current density 10 mA cm −2 .
Herein, the synthesis and characterization of bicyclic (alkyl)(amino)carbene (BICAAC)-stabilized phosphinidenes (1-4) are reported. Compounds 1-3 were obtained by reacting trihalophosphine [PX3, X = Cl (1), Br (2), I (3)] with BICAAC in THF. A BICAAC-stabilized bis-phosphinidene (4) was from reduction compound 2. All four compounds characterized X-ray crystallography heteronuclear NMR spectroscopy. Theoretical calculations indicated predominant C(carbene)P double bond characteristic 1-4.
Dynamic bonds are essential structural ingredients of dynamic covalent chemistry that involve reversible cleavage and formation bonds. Herein, we explore the electronic characteristics Se-N in organo-selenium antioxidant ebselen its derivatives for their propensity to function as by employing high-resolution X-ray quantum crystallography complementary computational studies. An analysis experimentally reconstructed wavefunctions reveals salient features with very low electron density...
Abstract We report thermochromism in crystals of diphenyl diselenide (dpdSe) and ditelluride (dpdTe), which is at variance with the commonly known mechanisms molecular crystals. Variable temperature neutron diffraction studies indicated no conformational change, tautomerization or phase transition between 100 K 295 K. High‐pressure crystallography associated piezochromism dpdSe dpdTe The evolution crystal structures their electronic band structure pressure reveal contributions intramolecular...
Crystal engineering [1] involves understanding intermolecular interactions involved in crystal packing to design and synthesize molecular materials of desired properties.We aim employ Quantum Crystallography (QCr) [2,3] approaches along with other computational quantum chemistry tools rationalize predict mechanical flexibility small based on synthon interaction anisotropy.In direction this, we performed energy framework [4] analysis for a list compounds restricted nitrile•••nitrile size...
Structural analyses of organo-chalcogen compounds reveal exciting features bonding as well supramolecular interactions.We present some recent applications quantum crystallography [1-2] (QCr) in probing the nature and strength chalcogen-containing bonds relation to reactivity solid-state properties these compounds.The relevance QCr establishing accurate structures pharmaceutically relevant thiols their intermolecular interactions will be demonstrated.The based on experimental X-ray...
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 significant knowledge gap the underlying design principle that relates structure of these molecular with response properties.In this work, we analyzed structural electronic features series towards obtaining useful structure-symmetryproperty relations deriving crystal engineering insights novel...