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Updated: Jan 23, 2026

Single Molecule Methods for Monitoring Changes in Bilayer Elastic Properties
Published on: November 3, 2008
Connecting Solution-Phase to Single-Molecule Properties of Ni(Salophen)
Yi C Zhang1, Bhaskar Chilukuri2, Tanner B Hanson2
1Department of Chemistry and Materials Science & Engineering Program , Washington State University , Pullman , Washington 99164 , United States.
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.
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