Related Experiment Video
Updated: Nov 3, 2025

Analyzing the Photo-oxidation of 2-propanol at Indoor Air Level Concentrations Using Field Asymmetric Ion Mobility Spectrometry
Published on: June 14, 2018
Caveat when using ADC(2) for studying the photochemistry of carbonyl-containing molecules
Emanuele Marsili1, Antonio Prlj1, Basile F E Curchod1
1Department of Chemistry, Durham University, Durham DH1 3LE, UK. antonio.prlj@durham.ac.uk basile.f.curchod@durham.ac.uk.
Abstract:
Several electronic-structure methods are available to study the photochemistry and photophysics of organic molecules. Among them, ADC(2) stands as a sweet spot between computational efficiency and accuracy. As a result, ADC(2) has recently seen its number of applications booming, in particular to unravel the deactivation pathways and photodynamics of organic molecules. Despite this growing success, we demonstrate here that care has to be taken when studying the nonradiative pathways of carbonyl-containing molecules, as ADC(2) appears to suffer from a systematic flaw.
More Related Videos
Related Concept Videos
Oxidations of Aldehydes and Ketones to Carboxylic Acids
Aldehydes readily undergo oxidation in strong oxidizing agents such as potassium permanganate and chromic acid. The oxidation can also be carried out using mild oxidizing agents such as silver oxide. In fact, aldehydes can be easily oxidized...
IR and UV–Vis Spectroscopy of Aldehydes and Ketones
UV–Vis Spectroscopy: Woodward–Fieser Rules
IR and UV–Vis Spectroscopy of Carboxylic Acids
However, the stretching absorptions for the C=O bond vary depending on the structure of carboxylic acids. The C=O bond of the free carboxylic acids shows a higher stretching frequency, 1760 cm−1, while H-bonded carboxylic acids (dimers) exhibit stretching absorptions at a lower frequency,...
Photochemical Electrocyclic Reactions: Stereochemistry
Selection Rules: Photochemical Activation
Spectroscopy of Carboxylic Acid Derivatives

