A5070913318- Crystallization and Solubility Studies
- X-ray Diffraction in Crystallography
- Solid-state spectroscopy and crystallography
- Advanced NMR Techniques and Applications
- Crystallography and molecular interactions
- Crystal Structures and Properties
- Synthesis and biological activity
- Crystal structures of chemical compounds
- Organometallic Compounds Synthesis and Characterization
- Nonlinear Optical Materials Research
- Inorganic Fluorides and Related Compounds
- Organic and Molecular Conductors Research
- Ionic liquids properties and applications
University of Ottawa
2021-2024
University of Mysore
2023
Detailed structural and noncovalent interactions in two thiazole derivatives (N-(4-Bromophenyl)-2-(methylthio)thiazole-5-carboxamide Ethyl-5-((4-bromophenyl)carbamoyl)thiazole-4-carboxylate) are investigated by single crystal X-ray diffraction study computational approaches. The structure investigation revealed that various like C-H…O, N-H…O, N-H…N hydrogen bonds Br…Br involved constructing ring motifs to stabilize the packing. Hirshfeld surface analysis fingerprint plots were carried out...
The first investigations of matere bonds via ultrahigh-field 185/187 Re NMR spectroscopy and NQR are reported.
Abstract A pair of novel polymorphic ionic cocrystals 3,4‐dicyanotelluradiazole and tetraphenylphosphonium bromide are synthesized characterized by single‐crystal XRD. Strong directional non‐covalent chalcogen bonds (ChB) between Te Br analyzed via solid‐state NMR to reveal large anisotropic J ( 125 Te, 79/81 Br) coupling tensors, providing unequivocal evidence for non‐Fermi contact contributions across ChBs. Along with quadrupolar couplings the − anions, these data provide new tools...
Three novel chalcogen-bonded cocrystals featuring 3,4-dicyano-1,2,5-selenodiazole (C4N4Se) or 3,4-dicyano-1,2,5-tellurodiazole (C4N4Te) as chalcogen-bond donors and hydroquinone (C6H6O2), tetraphenylphosphonium chloride (C24H20P+·Cl-) tetraethylphosphonium (C8H20P+·Cl-) acceptors have been prepared characterized by single-crystal X-ray diffraction (XRD), powder 77Se/125Te magic-angle spinning solid-state NMR spectroscopy. The XRD results show that the chalcogenodiazole molecules interact...
The tetrel elements (group 14) have the capacity to act as electrophilic sites and participate in structure-directing noncovalent bonds. We establish here experimental response of several NMR interaction tensors bonding via a range 119Sn 35Cl solid-state experiments carried out applied magnetic fields ranging from 4.7 21.1 T. Experimentally measured isotropic 1J(119Sn, 35Cl) coupling constants nuclear quadrupolar (CQ) series cocrystals triphenyltin chloride, wherein tin acts bond donor atom,...
We report experimental 125 Te magic-angle spinning solid-state nuclear magnetic resonance (MAS NMR) measurements of the tellurium chemical shift (CS) tensors in three [K(18-crown-6)] + 3,4-dicyano-1,2,5-telluradiazole-XCN − (X = O, S, Se) salt cocrystals featuring chalcogen bonds. These data are compared to those for pure 3,4-dicyano-1,2,5-telluradiazole (1). A reduction span CS tensor is consistently noted 1. Isotopically 15 N-labelled [1-OC N] , which features a bond between and cyanate...
The concept of variable stoichiometry cocrystallization is explored in halogen-bonded systems. Three novel cocrystals 1,4-diiodotetrafluorobenzene and 3-nitropyridine with molar ratios 1:1, 2:1, 1:2, respectively, are prepared by slow evaporation methods. Single-crystal X-ray diffraction analysis reveals key differences between each the nominally similar cocrystals. For instance, 1:1 cocrystal crystallizes P2 1 /n space group features a single chemically crystallographically unique halogen...
Abstract A pair of novel polymorphic ionic cocrystals 3,4‐dicyanotelluradiazole and tetraphenylphosphonium bromide are synthesized characterized by single‐crystal XRD. Strong directional non‐covalent chalcogen bonds (ChB) between Te Br analyzed via solid‐state NMR to reveal large anisotropic J ( 125 Te, 79/81 Br) coupling tensors, providing unequivocal evidence for non‐Fermi contact contributions across ChBs. Along with quadrupolar couplings the − anions, these data provide new tools...