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Inelastic electron tunnelling in saturated molecules with different functional groups : correlations and symmetry considerations from a computational study
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Troisi, Alessandro. (2008) Inelastic electron tunnelling in saturated molecules with different functional groups : correlations and symmetry considerations from a computational study. Journal of Physics-Condensed Matter, Vol.20 (No.37). Article: 374111. ISSN 0953-8984
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Official URL: http://dx.doi.org/10.1088/0953-8984/20/37/374111
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.
| Item Type: | Journal Article |
|---|---|
| Subjects: | Q Science > QC Physics Q Science > QD Chemistry |
| Divisions: | Faculty of Science > Chemistry Faculty of Science > Centre for Scientific Computing |
| Library of Congress Subject Headings (LCSH): | Tunneling (Physics), Functional groups, Raman spectroscopy |
| Journal or Publication Title: | Journal of Physics-Condensed Matter |
| Publisher: | IOP Publishing |
| ISSN: | 0953-8984 |
| Date: | 17 September 2008 |
| Volume: | Vol.20 |
| Number: | No.37 |
| Number of Pages: | 11 |
| Page Range: | Article: 374111 |
| Identification Number: | 10.1088/0953-8984/20/37/374111 |
| Status: | Peer Reviewed |
| Publication Status: | Published |
| Access rights to Published version: | Restricted or Subscription Access |
| Funder: | Royal Society (Great Britain), Engineering and Physical Sciences Research Council (EPSRC) |
| URI: | http://wrap.warwick.ac.uk/id/eprint/29469 |
Data sourced from Thomson Reuters' Web of Knowledge
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