Vibrationally Resolved Absorption and Luminescence Spectra of Mass-Selected Free-Base and Zinc Phthalocyanine Radical Cations Isolated in Solid Ne

• Published in: The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Vol. 126; no. 4; pp. 593 - 599
• Main Authors: Haupa, Karolina A, Krappel, Niklas P, Strelnikov, Dmitry, Kappes, Manfred M
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 03-02-2022
• Subjects: A: Structure, Spectroscopy, and Reactivity of Molecules and Clusters
• ISSN: 1089-5639; 1520-5215
• DOI: 10.1021/acs.jpca.1c09916

We report the first vibrationally well-resolved absorption and laser-induced fluorescence spectra of the radical cations of free-base phthalocyanine (H2Pc+) and zinc phthalocyanine (ZnPc+) isolated in 5 K neon matrices and compare them to the spectral properties of the corresponding neutrals. The samples were generated by low-energy deposition of the mass-selected ions. The spectra are also discussed in terms of time-dependent density functional theory calculations and compared with recently reported scanning tunneling microscopy-induced single-molecule luminescence of the same species adsorbed on NaCl-covered Au(111) or Ag(111) single crystal supports.