An aromatic noble-gas hydride: C6H5CCXeH

Abstract We report on the aromatic noble-gas hydride, C6H5CCXeH, identified in a xenon matrix using infrared spectroscopy and extensive quantum chemical calculations. This molecule is prepared by 250-nm photolysis of phenylacetylene (C6H5CCH) isolated in a xenon matrix and subsequent thermal mobiliz...

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Autores principales:	Luís Duarte, Leonid Khriachtchev
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/605be0e9be3c466e8d490bd6b2379e8a
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spelling	oai:doaj.org-article:605be0e9be3c466e8d490bd6b2379e8a2021-12-02T12:32:07ZAn aromatic noble-gas hydride: C6H5CCXeH10.1038/s41598-017-02869-92045-2322https://doaj.org/article/605be0e9be3c466e8d490bd6b2379e8a2017-06-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-02869-9https://doaj.org/toc/2045-2322Abstract We report on the aromatic noble-gas hydride, C6H5CCXeH, identified in a xenon matrix using infrared spectroscopy and extensive quantum chemical calculations. This molecule is prepared by 250-nm photolysis of phenylacetylene (C6H5CCH) isolated in a xenon matrix and subsequent thermal mobilization of hydrogen atoms at about 40 K. The characteristic H–Xe stretching mode of C6H5CCXeH is observed at about 1500 cm−1, and a number of other fundamentals also appear in the experimental spectra. The assignment is supported by deuteration experiments providing predictable shifts of the vibrational frequencies. The experimental and calculated spectra are in a good agreement. C6H5CCXeH is computationally lower in energy than the C6H5CC + Xe + H fragments by about 0.60 eV at the M06-2X/aug-cc-pVTZ-PP level of theory, which allows its formation at low temperatures. C6H5CCXeH is the first aromatic noble-gas hydride and the first halogen-free aromatic noble-gas compound.Luís DuarteLeonid KhriachtchevNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 7, Iss 1, Pp 1-10 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Luís Duarte Leonid Khriachtchev An aromatic noble-gas hydride: C6H5CCXeH
description	Abstract We report on the aromatic noble-gas hydride, C6H5CCXeH, identified in a xenon matrix using infrared spectroscopy and extensive quantum chemical calculations. This molecule is prepared by 250-nm photolysis of phenylacetylene (C6H5CCH) isolated in a xenon matrix and subsequent thermal mobilization of hydrogen atoms at about 40 K. The characteristic H–Xe stretching mode of C6H5CCXeH is observed at about 1500 cm−1, and a number of other fundamentals also appear in the experimental spectra. The assignment is supported by deuteration experiments providing predictable shifts of the vibrational frequencies. The experimental and calculated spectra are in a good agreement. C6H5CCXeH is computationally lower in energy than the C6H5CC + Xe + H fragments by about 0.60 eV at the M06-2X/aug-cc-pVTZ-PP level of theory, which allows its formation at low temperatures. C6H5CCXeH is the first aromatic noble-gas hydride and the first halogen-free aromatic noble-gas compound.
format	article
author	Luís Duarte Leonid Khriachtchev
author_facet	Luís Duarte Leonid Khriachtchev
author_sort	Luís Duarte
title	An aromatic noble-gas hydride: C6H5CCXeH
title_short	An aromatic noble-gas hydride: C6H5CCXeH
title_full	An aromatic noble-gas hydride: C6H5CCXeH
title_fullStr	An aromatic noble-gas hydride: C6H5CCXeH
title_full_unstemmed	An aromatic noble-gas hydride: C6H5CCXeH
title_sort	aromatic noble-gas hydride: c6h5ccxeh
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/605be0e9be3c466e8d490bd6b2379e8a
work_keys_str_mv	AT luisduarte anaromaticnoblegashydridec6h5ccxeh AT leonidkhriachtchev anaromaticnoblegashydridec6h5ccxeh AT luisduarte aromaticnoblegashydridec6h5ccxeh AT leonidkhriachtchev aromaticnoblegashydridec6h5ccxeh
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An aromatic noble-gas hydride: C6H5CCXeH

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