X-ray crystal structure, Hirshfeld surface analysis, thermal stability and photophysical properties of some symmetrical trans-α,α′-bis(diphenylphosphoryl)- and α,α′-bis(diphenylphosphorothioyl)cycloalkanones

Abstract

The structure of three symmetrical trans-α,α′-bis(diphenylphosphoryl)- and α,α′-bis(diphenylphosphorothioyl)cycloalkanones was investigated by FT-IR, NMR (1H, 31P, 13C) and single crystal X-ray diffraction. Intermolecular interactions in the three crystal structures were further studied and confirmed using Hirshfeld surface analysis. Thermal, electronic (HOMO-LUMO) and photophysical properties of the title compounds were also investigated showing high thermal and kinetic stability, and good solid-state fluorescent properties, what make these compounds good candidates for further applications in organic optoelectronic materials.