Towards an Understanding of Halide Interactions with the Carbonyl‐Containing Molecule CH3CHO. Issue 13 (10th June 2021)

• Record Type: Journal Article
• Authors: Corkish, Timothy R.; Haakansson, Christian T.; Watson, Peter D.; Robinson, Hayden T.; McKinley, Allan J.; Wild, Duncan A.
• Is Part Of: Chemphyschem. Volume 22:Issue 13(2021)
• Page Start: 1316
• Page End: 1320
• Publication Date: 2021-06-10
• Subjects: noncovalent interactions -- electronic structure -- photoelectron spectroscopy -- halides -- ab initio calculations; Chemistry, Physical and theoretical -- Periodicals; 541.05
• DOI: 10.1002/cphc.202100180
• Languages: English
• ISSNs: 1439-4235

Abstract

Abstract: The anion photoelectron spectra of Cl − ⋅⋅⋅CD3 CDO, Cl − ⋅⋅⋅(CD3 CDO)2, Br − ⋅⋅⋅CH3 CHO, and I − ⋅⋅⋅CH3 CHO 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 CH3 CHO 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 − ⋅⋅⋅(CH3 CHO)2 species features asymmetric solvation upon the addition of a second CH3 CHO molecule. Theoretical detachment energies were found to be in excellent agreement with experiment, with comparisons drawn between other halide complexes with simple carbonyl molecules. Abstract : All about halide interactions : Fundamental ion solvation in the gas phase has been investigated via noncovalent complexes consisting of halide anions and CH3 CHO and CD3 CDO. This study delves into the interactions between halide anions and small carbonyl‐containing molecules, uncovering molecular structures and electronic trends.