Skip to Main content Skip to Navigation
Journal articles

On Discerning Intermolecular and Intramolecular Vibrations in Experimental Acene Spectra

Abstract : The far-infrared spectra of the aromatic hydrocarbons tetracene and pentacene have been calculated using a perturbational-variational method coupled with potential truncation. This shortening of the potential enabled accurate vibration calculations for these large molecules and their respective dimers. Thus, it was possible to identify all IR bands obtained experimentally in the far-IR range by Michaelian et al., as well as to differentiate bands resulting from intermolecular and intramolecular modes of vibration separately, and combined intermolecular + intramolecular vibration modes. Far-IR spectra for smaller acene family members, naphthalene and anthracene, were also computed, and trends in intermolecular vibrations, for the acene family as a whole, were identified. The results obtained illustrate the quality and the detail of the insights realized by interrogating experimental spectra using high-precision, unscaled quantum mechanics computational approaches, and provide a benchmark for future work targeting identification of dominant molecular motifs and intermolecular association phenomena arising in ill-defined hydrocarbons including asphaltenes based on IR and Raman spectral decomposition.
Complete list of metadata

https://hal-univ-pau.archives-ouvertes.fr/hal-03225302
Contributor : Isabelle Baraille <>
Submitted on : Wednesday, May 12, 2021 - 1:28:55 PM
Last modification on : Wednesday, May 19, 2021 - 9:44:00 AM
Long-term archiving on: : Friday, August 13, 2021 - 6:34:27 PM

File

faustine E&F acenes 2014.pdf
Files produced by the author(s)

Identifiers

Collections

Citation

Faustine Spillebout, Isabelle Baraille, John Shaw, Didier Bégué. On Discerning Intermolecular and Intramolecular Vibrations in Experimental Acene Spectra. Sustainable Energy & Fuels, Royal Society of Chemistry, 2014, 28 (5), pp.2933-2947. ⟨10.1021/ef5000529⟩. ⟨hal-03225302⟩

Share

Metrics

Record views

21

Files downloads

31