The Equilibrium Molecular Structure of Cyclic (Alkyl)(Amino) Carbene Copper(I) Chloride via Gas-Phase Electron Diffraction and Quantum Chemical Calculations.

ABSTRACT: Copper-centered carbene-metal-halides (CMHs) with cyclic (alkyl)(amino) carbenes (CAACs) are bright phosphorescent emitters and key precursors in the synthesis of the highly promising class of the materials carbene-metal-amides (CMAs) operating via thermally activated delayed fluorescence (TADF). Aiming to reveal the molecular geometry for CMH phosphors in the absence of the intermolecular contacts, we report here the equilibrium molecular structure of the (CAAC)Cu(I)Cl (1) molecule in the gas-phase. We demonstrate that linear geometry around a copper atom shows no distortions in the ground state. The structure of complex 1 has been determined using the electron diffraction method, supported by quantum chemical calculations with RI-MP2/def2-QZVPP level of theory and compared

SUBMITTER: Belyakov AV 

PROVIDER: S-EPMC10574683 | biostudies-literature | 2023 Oct

REPOSITORIES: biostudies-literature