Exploring Au(<scp>i</scp>) involving halogen bonding with N-heterocyclic carbene Au(<scp>i</scp>) aryl complexes in crystalline media
Alexander S. Mikherdov, Mingoo Jin, Hajime Ito
Abstract
C CP-MAS NMR methods, and their nature was elucidated through DFT calculations, followed by electron density, electrostatic potential, and orbital analyses. The obtained results revealed a connection between the structure and HOMO localization of Au(i) complexes as XB acceptors, and the geometrical, electronic, and spectroscopic features of XB interactions, as well as the supramolecular structure of the co-crystals.
Topics & Concepts
ArylCarbeneChemistrySupramolecular chemistryCrystallographyHalogen bondHalogenCovalent bondDensity functional theoryCenter (category theory)Non-covalent interactionsMetalStereochemistryCrystal structureMoleculeComputational chemistryAlkylHydrogen bondCatalysisOrganic chemistryN-Heterocyclic Carbenes in Organic and Inorganic ChemistryCatalytic Cross-Coupling ReactionsOrganoboron and organosilicon chemistry