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- W2949871331 abstract "We present a strong correlation of the Ni(salophen) structure and properties measured in single-molecule vs bulk quantities and in ultra high vacuum vs solution phase. Under a scanning tunneling microscope (STM), Ni(salophen) forms a self-assembled monolayer (SAM) on Au(111) at 23 °C with molecular structure identical to that of the X-ray crystallographic measurement. The HOMO and LUMO levels are determined using elastic tunneling spectroscopy at the single-molecule level with confirmation by monolayer-quantity ultraviolet photoelectron spectroscopy (UPS) and by cyclic voltammetry (CV) measurements. The STM-determined HOMO-LUMO gap of 3.28 eV and (HOMO-1)-HOMO gap of 0.36 eV form a new foundation for the selection of hybrid functionals with a simple basis set to be effective in accurately calculating single-molecule Ni(salophen) frontier MO levels. Our results suggest that microscopy-based experiments on a surface, along with free-molecule gas-phase calculations, can provide useful insights into the physical properties of metal(salen) complexes, especially when such direct measurements are not available in solution." @default.
- W2949871331 created "2019-06-27" @default.
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- W2949871331 date "2019-06-05" @default.
- W2949871331 modified "2023-09-24" @default.
- W2949871331 title "Connecting Solution-Phase to Single-Molecule Properties of Ni(Salophen)" @default.
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- W2949871331 doi "https://doi.org/10.1021/acs.jpclett.9b01381" @default.
- W2949871331 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/31188610" @default.
- W2949871331 hasPublicationYear "2019" @default.
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