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Towards an Understanding of Halide Interactions with the Carbonyl‐Containing Molecule CH 3 CHO
Author(s) -
Corkish Timothy R.,
Haakansson Christian T.,
Watson Peter D.,
Robinson Hayden T.,
McKinley Allan J.,
Wild Duncan A.
Publication year - 2021
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.202100180
Subject(s) - halide , chemistry , molecule , solvation , binding energy , ion , crystallography , inorganic chemistry , organic chemistry , atomic physics , physics
The anion photoelectron spectra of Cl − ⋅⋅⋅CD 3 CDO, Cl − ⋅⋅⋅(CD 3 CDO) 2 , Br − ⋅⋅⋅CH 3 CHO, and I − ⋅⋅⋅CH 3 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 CH 3 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 − ⋅⋅⋅(CH 3 CHO) 2 species features asymmetric solvation upon the addition of a second CH 3 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.