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 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.

Charge-Shift Bonding in Xenon Hydrides: An NBO/NRT Investigation on HXeY···HX (Y = Cl, Br, I; X = OH, Cl, Br, I, CCH, CN) via H-Xe Blue-Shift Phenomena

“…Besides noble-gas hydrides (Khriachtchev et al, 2009), noble gas-noble metal complexes have been studied for their thermodynamic and kinetic stabilities in theory (Jana et al, 2017(Jana et al, , 2018aPan et al, 2019;Saha et al, 2019). Experimentally, about 30 noble-gas hydrides had been identified by the beginning of 1995 (Pettersson et al, 1995;Räsänen et al, 2000;Lundell et al, 2002;Feldman et al, 2003;Khriachtchev et al, 2003Khriachtchev et al, , 2009Duarte and Khriachtchev, 2017). About 10 hydrogen-bonded complexes between HNgY (Ng = Xe, Kr) and H 2 O/HCl/HBr/HI/HCCH have been well-characterized via infrared (IR) spectroscopy.…”

Thermal decomposition of the HXeCl···H2O complex in solid xenon: Experimental characterization of the two-body decomposition channel

“…Noble-gas hydrides with the general formula HNgY, where Ng = noble gas atom and Y = electronegative fragment, have been extensively studied both experimentally and theoretically after the first identification by Pettersson et al in 1995 [1-3]. About 30 species, including the first neutral argon compound HArF [4], have been experimentally identified mostly in noble-gas matrices with the latest members of HKrCCCl, HXeCCCl, and C 6 H 5 CCXeH [5,6]. The HNgY molecules are produced typically by the following procedure; photolysis of HY in solid Ng produces H and Y fragments and the subsequent annealing of the matrix mobilize H atom, leading to the formation of HNgY.…”

Understanding and modulating the high-energy properties of noble-gas hydrides from their long-bonding: an NBO/NRT investigation on HNgCO+/CS+/OSi+ and HNgCN/NC (Ng = He, Ar, Kr, Xe, Rn) molecules

“…In 2000, the preparation and characterization of HArF, 2 known as a noble-gas hydride (HNgX), by Khriachtchev et al again shook the field of chemistry. By now, about 30 HNgX molecules [2][3][4][5][6][7][8][9] have been observed. Apart from these neutral noble-gas hydrides, some ionic HNgX species [10][11][12] have been predicted by Ghanty's group.…”