ArCH2 + : A Detectable Noble Gas Molecule.
Ryan C FortenberryDaniela AscenziPublished in: Chemphyschem : a European journal of chemical physics and physical chemistry (2018)
The noble gas molecular cation, ArCH2 + , has been observed in mass spectrometry experiments, and the present work is providing high-level quantum chemical predictions for the vibrational and rotational spectroscopic data necessary to observe this molecule in situ in other laboratory conditions. The Ar-C stretch in this cation is a bright fundamental vibrational frequency that should be observable in the early regions of the far-infrared at 421.2 cm-1 for the universally most common 36 Ar isotope. The near-prolate nature of this molecule and its 2.91 D dipole moment should also make it distinguishable for submillimeter detection, as well. Furthermore, the Ar-C bond strength in ArCH2 + is greater than the global minimum for the dissociation of the experimentally known ArOH+ cation. As a result, the infrared spectrum of this simple organo-noble gas molecule is likely waiting to be observed and may already exist in the spectra of hydrocarbon cations in argon-matrix condensed phase experiments.
Keyphrases
- ionic liquid
- room temperature
- density functional theory
- mass spectrometry
- aortic dissection
- energy transfer
- molecular dynamics simulations
- molecular dynamics
- carbon dioxide
- molecular docking
- liquid chromatography
- electronic health record
- gas chromatography
- high resolution
- single molecule
- loop mediated isothermal amplification
- deep learning
- real time pcr