title: Inelastic electron tunnelling in saturated molecules with different functional groups: correlations and symmetry considerations from a computational study.
abstract: The inelastic electron tunnelling (IET) spectra of a series of molecules with the commonest functional groups are evaluated computationally. It is found that ether, secondary amine and thioether groups do not leave any characteristic signatures on the IET spectrum (in comparison with simple alkanes) and they cannot be used as 'tracers' for the tunnelling path of the electron. In contrast, carbonyl and ester groups modify the appearance of the IET spectrum considerably. The series of computations was also used to validate, for the case of saturated molecules, the propensity rules for IET spectroscopy proposed in the literature. It is found that totally symmetric vibrations give the largest contribution to the spectrum and that there is no correlation between IET and infrared or Raman absorption intensities.
authors.affiliation: Department of Chemistry and Centre of Scientific Computing, University of Warwick, Coventry CV4 7AL, UK.
authors.forename: Alessandro
authors.initials: A
authors.lastname: Troisi