An aromatic noble-gas hydride : C6H5CCXeH

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http://hdl.handle.net/10138/195076

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Duarte , L & Khriachtchev , L 2017 , ' An aromatic noble-gas hydride : C6H5CCXeH ' , Scientific Reports , vol. 7 , 3130 . https://doi.org/10.1038/s41598-017-02869-9

Title: An aromatic noble-gas hydride : C6H5CCXeH
Author: Duarte, Luis; Khriachtchev, Leonid
Contributor: University of Helsinki, Department of Chemistry
University of Helsinki, Department of Chemistry
Date: 2017-06-09
Language: eng
Number of pages: 10
Belongs to series: Scientific Reports
ISSN: 2045-2322
URI: http://hdl.handle.net/10138/195076
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.
Subject: CHARGE-TRANSFER MOLECULES
NEUTRAL RARE-GAS
SOLID ARGON
DENSITY FUNCTIONALS
MATRIX-ISOLATION
ATOMIC-HYDROGEN
INFRARED ABSORPTIONS
STABLE CONFIGURATION
THERMAL MOBILITY
BASIS-SETS
116 Chemical sciences
114 Physical sciences
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