Inden-2-one and its derivatives can dimerize into a wide variety of products depending on the reaction conditions and the nature of the species. Symmetry allowed dimerization products can be easily explained with well-established Woodward-Hoffmann rules, while the symmetry forbidden dimerization products require the presence of light to access reactive excited states. In this study, we have used density functional theory and restricted active space calculations to explore the dimerization mechanism of some functionalized inden-2-ones. Comparisons with on-going experimental work will be made.

Computational study of the dimerization of functionalized inden-2-one

ACS Spring Meeting 2021

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