Towards an Understanding of Halide Interactions with the Carbonyl‐Containing Molecule CH<sub>3</sub>CHO
نویسندگان
چکیده
Abstract The anion photoelectron spectra of Cl − ⋅⋅⋅CD 3 CDO, ⋅⋅⋅(CD CDO) 2 , Br ⋅⋅⋅CH CHO, and I CHO are presented with electron stabilisation energies 0.55, 0.93, 0.48, 0.40 eV, respectively. Optimised geometries the singly solvated species featured halide appended to CH molecule in‐line electropositive portion C=O bond having binding between 45 52 kJ mol −1 . doubly ⋅⋅⋅(CH CHO) features asymmetric solvation upon addition a second molecule. Theoretical detachment were found be in excellent agreement experiment, comparisons drawn other complexes simple carbonyl molecules.
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ژورنال
عنوان ژورنال: ChemPhysChem
سال: 2021
ISSN: ['1439-7641', '1439-4235']
DOI: https://doi.org/10.1002/cphc.202100180