IR spectroscopic characterization of [M,C,2H]⁺ (M = Ru and Rh) products formed by reacting 4d transition metal cations with oxirane: Spectroscopic evidence for multireference character in RhCH₂.

ABSTRACT: A combination of infrared multiple-photon dissociation (IRMPD) action spectroscopy and quantum chemical calculations was employed to investigate the [M,C,2H]⁺ (M = Ru and Rh) species. These ions were formed by reacting laser ablated M⁺ ions with oxirane (ethylene oxide, c-C₂H₄O) in a room-temperature ion trap. IRMPD spectra for the Ru species exhibit one major band and two side bands, whereas spectra for the Rh species contain more distinct bands. Comparison with density functional theory (DFT), coupled-cluster (CCSD), and equation-of-motion spin-flip CCSD (EOM-SF-CCSD) calculations allows assignment of the [M,C,2H]⁺ structures. For the spectrum of [Ru,C,2H]⁺, a combination of HRuCH⁺ and RuCH₂⁺

SUBMITTER: Wensink FJ 

PROVIDER: S-EPMC11022548 | biostudies-literature | 2024 Apr

REPOSITORIES: biostudies-literature