Discerning Inter- and Intramolecular Vibrations of Sulfur Polyaromatic Compounds,The Journal of Physical Chemistry A

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Discerning Inter- and Intramolecular Vibrations of Sulfur Polyaromatic Compounds
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2017-09-18 00:00:00 , DOI: 10.1021/acs.jpca.7b03903
P. Guevara Level ₁ , H. Santos Silva ₁ , F. Spillebout ₂ , K. H. Michaelian ₃ , J. M. Shaw ₂ , I. Baraille ₁ , D. Bégué ₁

Affiliation

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.

中文翻译：

识别硫多芳族化合物的分子间和分子内振动

噻吩是石油化学，分子电子学和光电子学等领域中重要的一类分子。噻吩亚分子基序被认为在纯物质以及天然和合成混合物中都在分子缔合和纳米聚集现象中起作用。振动光谱（红外和拉曼光谱）提供了表征这些物种的方法。在这项工作中，已测量了一系列含硫的多环芳烃的远红外光声和低频拉曼光谱，并使用了基于扰动变分方法和潜在截断的DFT计算来进行解释。该方法和结果说明了如何区分单组分和多组分混合物中噻吩系统的分子间和分子内振动。

更新日期：2017-09-19

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