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Updated: Mar 5, 2026

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
Published on: July 19, 2019
Modification of Molecular Conductance by in Situ Deprotection of Thiol-Based Porphyrin
Qi Zhou1, Atsushi Yamada2, Qingguo Feng2
1Department of Physics, Applied Physics, and Astronomy, Rensselaer Polytechnic Institute , Troy, New York 12180, United States.
Abstract:
Acetylthio-protected free base porphyrins are used to form scanning tunneling microscope-molecular break junctions. The porphyrin molecules are deprotected in situ, before the self-assembly. Two types of molecular junctions are formed in the junctions: Au-S-Por-SAc-Au and Au-S-Por-S-Au. Lower conductance values and higher conductance values are observed. Computational modeling attributes the lower conductance to the Au-S-Por-SAc-Au junctions and the higher conductance to the Au-S-Por-S-Au junctions. First-principles calculation suggests that the reduced conductance in the protected porphyrin originates from the presence of the acetyl end groups (-COCH3), rather than from the elongation of the sulfur-gold (S-Au) bonds at the tip-molecule interface.
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