Towards an Understanding of Halide Interactions with the Carbonyl-Containing Molecule CH3CHO

Abstract

The anion photoelectron spectra of Cl⁻$\cdots$CD₃CDO, Cl⁻$\cdots$(CD₃CDO)₂, Br⁻$\cdots$CD₃CDO, and I⁻$\cdots$CD₃CDO are presented with electron stabilisation energies of 0.55, 0.93, 0.48, and 0.40 eV, respectively. Optimised geometries of the singly solvated species featured the halide appended to the CH₃CHO molecule in-line with the electropositive portion of the C=O bond and having binding energies between 45 and 52 kJ mol⁻¹. The doubly solvated Cl⁻$\cdots$(CD₃CDO)₂ species features asymmetric solvation upon the addition of a second CH₃CHO molecule. Theoretical detachment energies were found to be in excellent agreement with experiment, with comparisons drawn between other halide complexes with simple carbonyl molecules.

Peter Watson

Forrest Fellow, Lecturer

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