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HALathon : 25 mai - 19 juin 2021 |  |
Journal articles
Discerning Inter- and Intramolecular Vibrations of Sulfur Polyaromatic Compounds
Abstract : Thiophenes are an important class of moleculesinfields as diverse as petrochemistry, molecular electronics, andoptoelectronics. Thiophenic submolecular motifs are thought toplay a role in molecular association and nanoaggregationphenomena in both pure materials and natural and syntheticmixtures. Vibrational (infrared and Raman) spectroscopyprovides the means to characterize these species. In this workfar-infrared photoacoustic and low-frequency Raman spectra ofa series of polycyclic aromatic hydrocarbons containing sulfur have been measured and interpreted using DFT calculations basedon a perturbational-variational method coupled with potential truncation. The approach and outcomes illustrate how inter- andintramolecular vibrations for thiophenic systems in single and multicomponent mixtures can be discriminated. This work offersthe perspective to search the inter- and intramolecular signatures of the main submolecular motifs and heteroelements postulatedas being present in the asphaltenes.
https://hal-univ-pau.archives-ouvertes.fr/hal-02429683
Contributor : Sylvie Blanc <>
Submitted on : Monday, January 6, 2020 - 5:39:56 PM
Last modification on : Tuesday, February 2, 2021 - 2:58:03 PM
Contributor : Sylvie Blanc <>
Submitted on : Monday, January 6, 2020 - 5:39:56 PM
Last modification on : Tuesday, February 2, 2021 - 2:58:03 PM