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This dataset supports our study on the nature of the lowest excited states in heteroaromatic systems. We analyze a range of three-, five-, and six-membered heterocycles using quantum chemical calculations to determine whether their first vertical excitation is of n,π⁎ or π,π⁎ character. Particular focus is given to how ring size, heteroatom electronegativity, valence angles, and π-electron count influence this assignment. The data include geometries, energies, and electronic structure analyses for diverse heterocycles, including carbenes and nonbenzenoid systems. This work contributes to systematizing the excited-state aromaticity/antiaromaticity trends in heteroaromatics and informs future photochemical design.

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Please use this identifier to cite or link to this collection: DOI: 10.19061/iochem-bd-4-84

This dataset derived results are published in:

Manuscript title: Towards A Systematics for the Lowest Excited States of Heteroaromatics Enabled via Cyclic pi-Conjugated Carbenes and Heteroelement Analogues

Journal: J. Org. Chem.

DOI: 10.1021/acs.joc.5c00578