Journal of Physical Chemistry A, volume 119, issue 11, pages 2587-2593
Interaction of aromatic compounds with xenon: Spectroscopic and computational characterization for the cases of p- cresol and toluene
Publication type: Journal Article
Publication date: 2014-11-13
Journal:
Journal of Physical Chemistry A
Quartile SCImago
Q2
Quartile WOS
Q2
Impact factor: 2.9
ISSN: 10895639, 15205215
Physical and Theoretical Chemistry
Abstract
We have investigated noncovalent 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 us to detect characteristic vibrational shifts in the complexes, in which a Xe atom interacts with the aromatic π electron system (π 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 π 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 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 π 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.
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Cao Q. et al. Interaction of aromatic compounds with xenon: Spectroscopic and computational characterization for the cases of p- cresol and toluene // Journal of Physical Chemistry A. 2014. Vol. 119. No. 11. pp. 2587-2593.
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Cao Q., Andrijchenko N., Ermilov A., Räsänen M., Nemukhin A., Khriachtchev L. Interaction of aromatic compounds with xenon: Spectroscopic and computational characterization for the cases of p- cresol and toluene // Journal of Physical Chemistry A. 2014. Vol. 119. No. 11. pp. 2587-2593.
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TY - JOUR
DO - 10.1021/jp5094004
UR - https://doi.org/10.1021%2Fjp5094004
TI - Interaction of aromatic compounds with xenon: Spectroscopic and computational characterization for the cases of p- cresol and toluene
T2 - Journal of Physical Chemistry A
AU - Andrijchenko, Natalya
AU - Ermilov, Alexander
AU - Cao, Qian
AU - Räsänen, Markku
AU - Nemukhin, Alexander
AU - Khriachtchev, Leonid
PY - 2014
DA - 2014/11/13 00:00:00
PB - American Chemical Society (ACS)
SP - 2587-2593
IS - 11
VL - 119
SN - 1089-5639
SN - 1520-5215
ER -
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@article{2014_Cao,
author = {Natalya Andrijchenko and Alexander Ermilov and Qian Cao and Markku Räsänen and Alexander Nemukhin and Leonid Khriachtchev},
title = {Interaction of aromatic compounds with xenon: Spectroscopic and computational characterization for the cases of p- cresol and toluene},
journal = {Journal of Physical Chemistry A},
year = {2014},
volume = {119},
publisher = {American Chemical Society (ACS)},
month = {nov},
url = {https://doi.org/10.1021%2Fjp5094004},
number = {11},
pages = {2587--2593},
doi = {10.1021/jp5094004}
}
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MLA
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Cao, Qian, et al. “Interaction of aromatic compounds with xenon: Spectroscopic and computational characterization for the cases of p- cresol and toluene.” Journal of Physical Chemistry A, vol. 119, no. 11, Nov. 2014, pp. 2587-2593. https://doi.org/10.1021%2Fjp5094004.