Ionization of Decamethylmanganocene: Insights from the DFT-Assisted Laser Spectroscopy.

ABSTRACT: Metallocenes represent one of the most important classes of organometallics with wide prospects for practical use in various fields of chemistry, materials science, molecular electronics, and biomedicine. Many applications of these metal complexes are based on their ability to form molecular ions. We report the first results concerning the changes in the molecular and electronic structure of decamethylmanganocene, Cp*₂Mn, upon ionization provided by the high-resolution mass-analyzed threshold ionization (MATI) spectroscopy supported by DFT calculations. The precise ionization energy of Cp*₂Mn is determined as 5.349 ± 0.001 eV. The DFT modeling of the MATI spectrum shows that the main structural deformations accompanying the detachment of an electron consist in the elo

SUBMITTER: Ketkov S 

PROVIDER: S-EPMC9573365 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature