Organosoluble Au₁₀₂(SPh)₄₄ Nanomolecules: Synthesis, Isolation, Compositional Assignment, Core Conversion, Optical Spectroscopy, Electrochemistry, and Theoretical Analysis

Characterization of <i>p</i>-mercaptobenzoic acid (p-MBA) protected Au₁₀₂(p-MBA)₄₄ nanomolecules has been so far limited by its water-soluble ligand system. In this work we report the first synthesis and isolation of thiolate-protected organosoluble Au₁₀₂(SPh-X)₄₄ nanomolecules via one-phase synthesis. Monodispersity of the nanomolecules was confirmed from matrix-assisted laser desorption ionization mass spectrometry (MALDI-MS), and composition was determined from high-resolution electrospray ionization mass spectrometry (ESI-MS). For the first time we report the electrochemical behavior and temperature-dependent optical spectra of Au₁₀₂(SPh)₄₄. Theoretical simulations on the titled nanomolecules fully validate experimental data and demonstrate the role of electronic conjugation on optical properties