Ab initio infra-red spectra of iron-polycyclic aromatic hydrocarbon compounds: a model case

C10H6–Fe+ complexes were observed by Fourier transform mass spectrometry by Marty et al. (Chem. Phys. Lett. 256 (1996) 669). In this article, we present the infra-red (IR) spectra of the two isomers calculated by ab initio methods of quantum chemistry. In the past, the same approach has predicted successfully unexpected features of the IR spectra of polycyclic aromatic hydrocarbon (PAH) cations which were confirmed by measurements in matrices (J. Phys. Chem. 98 (1994) 9187). The C10H6–Fe+ systems are models for larger PAHs–Fe+ complexes, which are believed to play a key rôle in space chemistry.