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Interaction of Aromatic Compounds with Xenon: Spectroscopic and Computational Characterization for the Cases of p-Cresol and Tolueneстатья
- Авторы: Qian Cao, Natalya Andrijchenko, Alexander Ermilov, Markku Rasanen, Alexander Nemukhin, Leonid Khriachtchev
- Журнал: The Journal of Physical Chemistry A: Molecules, Clusters, and Aerosols
- Год издания: 2014
- Издательство: American Chemical Society
- Местоположение издательства: United States
- Аннотация: We have investigated non-covalent interactions of two aromatic compounds (toluene and p- cresol) with Xe atoms by using infrared spectroscopy in a Ne matrix and quantum chemical calculations. The present results show that the methyl group of these molecules is a sensitive probe of the interaction with Xe. We have used the molecules with the deuterated methyl group, possessing a relatively simple spectrum, which allows to detect characteristic vibrational shifts in the complexes, in which a Xe atom interacts with the aromatic pi-electron system (pi-structure). For the p-cresol...Xe complex, we also observed evidence of the 1:1 H-bonded structure. The amount of the H-bonded structure of the cresol...Xe complex is relatively small, which agrees with the calculated interaction energies (stronger interaction for the . structure). The bands of the 1:1 complexes of p-cresol and toluene with Xe appear at low Xe concentration and their intensities relative to the p-cresol monomer bands are nearly proportional to the Xe/Ne concentration ratio. For the p-cresol-Xe system, additional OH stretching bands appear at higher Xe concentrations, which are suitable for the complexes with several Xe atoms. The pi-structures studied in this work can probably be formed in the case of aromatic amino acids, for which these simple aromatic compounds are useful models.
- Добавил в систему: Немухин Александр Владимирович