Anion photoelectron spectroscopy and high level ab initio calculations of the halide–acetylene dimer complexes

Halide–propene complexes: validated DSD-PBEP86-D3BJ calculations and photoelectron spectroscopy

“…21,22 The complexes selected are the halide complexes with O 2 , N 2 , acetylene, ethene and both the syn-and anti-formic acid isomers. 17,20,[23][24][25][26][27] As these complexes have been investigated previously, starting geometries were chosen from those already optimised using ab initio methods rather than a traditional search of conformer space.…”

A tale of two conformers: spectroscopic evidence for halide catalysed formic acid isomerisation

“…The formic acid-halide complexes were experimentally investigated using a time-of-flight mass spectrometer in tandem with a time-of-flight anion photoelectron spectrometer, with the mass spectrometry serving the purpose of allowing mass selection of a particular anion complex of interest. The mass spectrometer follows the Wiley -McLaren design, 50 while the photoelectron spectrometer is based on a magnetic bottle attributed to Cheshnovsky et al 51 The overall experimental setup has been described in detail previously, 35,52,53 and therefore only specific parameters associated with the current experiments have been provided here.…”

Spectroscopic Investigation of Chalcogen Bonding: Halide–Carbon Disulfide Complexes

“…The spectrometer used to acquire the time‐of‐flight anion photoelectron spectra presented here has been described in detail previously [30–32] . Details associated with the experimental and computational methods have been provided in the Supporting Information.…”

“…The spectrometer used to acquire the time-of-flight anion photoelectron spectra presented here has been described in detail previously. [30][31][32] Details associated with the experimental and computational methods have been provided in the Supporting Information. The relative agreement between calculated electron binding energies and their experimental counterparts has been established in previous publications, [26,[32][33][34][35] and will be reiterated in the current work.…”