posted on 2017-09-02, 00:00authored byP. Guevara Level, H. Santos Silva, F. Spillebout, K. H. Michaelian, J. M. Shaw, I. Baraille, D. Bégué
Thiophenes
are an important class of molecules in fields as diverse
as petrochemistry, molecular electronics, and optoelectronics. Thiophenic
submolecular motifs are thought to play a role in molecular association
and nanoaggregation phenomena in both pure materials and natural and
synthetic mixtures. Vibrational (infrared and Raman) spectroscopy
provides the means to characterize these species. In this work far-infrared
photoacoustic and low-frequency Raman spectra of a series of polycyclic
aromatic hydrocarbons containing sulfur have been measured and interpreted
using DFT calculations based on a perturbational-variational method
coupled with potential truncation. The approach and outcomes illustrate
how inter- and intramolecular vibrations for thiophenic systems in
single and multicomponent mixtures can be discriminated. This work
offers the perspective to search the inter- and intramolecular signatures
of the main submolecular motifs and heteroelements postulated as being
present in the asphaltenes.