Photoelectron Spectroscopy and Structures of X-...CH2O (X=F, Cl, Br, I) Complexes

Image credit: Wiley, ChemPhysChem.

Abstract

A combined experimental and theoretical approach has been used to investigate X$\cdots$CH2O (X=F, Cl, Br, I) complexes in the gas phase. Photoelectron spectroscopy, in tandem with time-of-flight mass spectrometry, has been used to determine electron binding energies for the Cl$\cdots$CH2O, Br$\cdots$CH2O, and I$\cdots$CH2O species. Additionally, high-level CCSD(T) calculations found a C2v minimum for these three anion complexes, with predicted electron detachment energies in excellent agreement with the experimental photoelectron spectra. F$\cdots$CH2O was also studied theoretically, with a Cs hydrogen-bonded complex found to be the global minimum. Calculations extended to neutral X$\cdots$CH2O complexes, with the results of potential interest to atmospheric CH2O chemistry.

Publication
ChemPhysChem, 22(1)
Peter Watson
Peter Watson
Forrest Fellow, Lecturer

My research interests include distributed robotics, mobile computing and programmable matter.